CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192529 (106091)

Formula C₅₈H₆₄O₃₁

MW 1257.13

InChIKey QPUCGPFRKWVURQ-YHWLNKPNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 154

Number_Heavy_Atoms 89

Number_Rings 9

Number_Bonds 162

Rotat_Bonds 38

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 31

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -0.56

logP -2.8216

PSA 485.65

MR 293.719

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1095.84253

PM7_Total_Energy_ev -17135.84286

PM7_Electronic_Energy_ev -271853.59528

PM7_Dipole_Debye 16.29283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -2.274

PM7_COSMO_Area_square_ang 885.96

PM7_COSMO_Volue_cubic_ang 1418.46

PM7_Electron_Affinity_ev 2.274

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 6.019

PM7_Global_Hardness_ev 3.0095

PM7_Global_Softness_ev 0.3322811098189068

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.752375

PM7_Electrophilicity_ev 4.637875436118956

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{S},5~{R})-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-7-olate

SMILES c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)OC(=O)C=Cc9cc(c(c(c9)OC)O)OC)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/f/h62-63,68H

InChI_3D 1S/C58H65O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-64,67-76H,19-22H2,1-2H3/b11-5+,12-6+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55-,56-,57+,58-/m1/s1

AuxInfo 1/2/N:54,55,2,3,28,29,1,5,6,4,30,31,8,9,7,10,11,25,56,57,34,58,14,15,12,16,18,13,19,20,35,17,23,21,22,27,47,48,49,32,33,36,24,40,41,42,37,38,39,43,44,26,45,46,50,51,52,53,80,81,59,67,68,70,60,61,71,69,75,76,77,72,73,74,78,79,84,85,88,62,82,66,83,86,63,64,65,87,89/E:(1,2)(3,4)(8,9)(13,14)(34,35)(77,78)/F:m/E:m/CRV:61-1,82+1/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOO+OOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;s1d7;;s2d3;d8s9;d10s11;s10d13;s5d6;s4;s7d19;s8;d9;d11s13;d21s22;s13;s12;d25s26;s14;s15;w28;w29;s30;s31;;s34;s35;;;;s37;s38;s39;s37;s38;s36;s39;s40;s41;s42;s43;s44;s45;s46;;;s47;s48;s49;s16;d32;d33;s34s52;s47s50;s48s51;s49s53;s17d26;s19;s20;s24;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s56;s57;s18s50;s23s51;s21s54;s22s55;s27s53;s33s45;s32s58;s46s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s28;s29;s30;s31;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s54;s54;s55;s55;s55;s56;s56;s57;s57;s58;s58;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;/rC:5.8606,1.3741,0;13.9002,-2.3494,0;13.0375,-3.8547,0;6.73,1.8683,0;14.7723,-2.8491,0;13.9097,-4.3545,0;4.9988,2.8801,0;5.0962,-2.9336,0;3.3612,-2.9393,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;13.0372,-2.8547,0;4.2271,-2.439,0;0,1.0057,0;1.7374,1.0057,0;14.7815,-3.8542,0;6.7338,2.8735,0;5.8682,3.3845,0;5.0995,-3.9388,0;3.3645,-3.9445,0;.868,-.4978,0;4.2336,-4.4494,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;12.1696,-2.3575,0;4.2238,-1.439,0;11.3052,-2.8603,0;3.3562,-.9418,0;10.4375,-2.3631,0;3.3529,.0582,0;3.7643,3.8449,0;2.7736,4.0153,0;2.1363,3.2446,0;18.1397,-3.2435,0;-1.333,-3.1067,0;7.4864,.2106,0;18.4912,-4.1797,0;-.6958,-3.8775,0;7.8323,-.7277,0;17.1542,-3.074,0;-.9895,-2.1675,0;2.4796,2.3054,0;6.5018,.3859,0;17.8506,-4.9543,0;.2949,-3.7073,0;7.1871,-1.4985,0;16.5136,-3.8487,0;.0012,-1.9973,0;3.4702,2.135,0;5.8567,-.385,0;6.8315,-3.9281,0;2.4989,-5.4448,0;17.2703,-6.6053,0;.2836,-5.4573,0;8.7055,-2.3686,0;-.8675,1.5031,0;10.4343,-1.3631,0;4.2173,.561,0;4.1176,2.9039,0;16.8585,-4.7927,0;.6484,-2.7664,0;6.1961,-1.3311,0;2.6052,1.5109,0;7.6031,3.3676,0;5.872,4.3845,0;4.2369,-5.4494,0;1.2527,4.8809,0;1.2719,2.7418,0;18.1289,-1.4935,0;-2.8455,-2.2264,0;7.4861,1.2106,0;19.9987,-3.291,0;-2.2169,-4.7428,0;9.345,.1521,0;16.2851,-2.5794,0;-.986,-1.1675,0;16.9388,-7.5488,0;.2772,-6.4573,0;15.6491,-4.3514,0;.8675,-1.4978,0;5.9686,-4.4335,0;2.4986,-4.4448,0;4.9893,-.8827,0;2.4853,.5554,0;9.5731,-2.8658,0;4.986,1.2604,0;5.8587,.8741,0;13.8979,-1.8494,0;12.605,-4.1055,0;7.1617,1.616,0;15.2038,-2.5965,0;13.9098,-4.8545,0;4.566,3.1304,0;5.528,-2.6816,0;2.9277,-2.6901,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;12.168,-1.8575,0;4.656,-1.1876,0;11.3068,-3.3603,0;2.924,-1.1932,0;3.7612,4.3449,0;4.256,3.9357,0;2.9422,4.486,0;1.8129,3.626,0;18.6314,-3.1527,0;-1.6565,-3.488,0;7.9786,.2985,0;18.8157,-4.5601,0;-.5274,-4.3482,0;8.1546,-1.11,0;17.3227,-2.6033,0;-1.4817,-2.0794,0;1.9874,2.2174,0;6.6731,.8556,0;18.2859,-5.2004,0;.7865,-3.7983,0;7.0186,-1.9693,0;16.1902,-3.4673,0;-.1686,-1.5271,0;3.3003,1.6648,0;5.5355,-.0017,0;6.5788,-3.4966,0;7.0842,-4.3595,0;7.2629,-3.6754,0;1.9989,-5.4449,0;2.9989,-5.4446,0;2.4991,-5.9448,0;17.7421,-6.7711,0;16.7986,-6.4396,0;-.2164,-5.4541,0;.7836,-5.4605,0;8.9541,-1.9348,0;8.4569,-2.8025,0;7.6065,3.8676,0;6.3059,4.6328,0;4.6707,-5.6979,0;1.2496,5.3809,0;.8381,2.9904,0;18.5603,-1.2408,0;-3.2794,-2.4749,0;7.919,1.4607,0;20.434,-3.537,0;-2.2201,-5.2427,0;9.3435,.6521,0;16.282,-2.0794,0;-1.4182,-.916,0;17.2644,-7.9282,0;-.1574,-6.7045,0;

Duplicates ChEBI192529

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.sdf

Formula	C₅₈H₆₄O₃₁
MW	1257.13
InChIKey	QPUCGPFRKWVURQ-YHWLNKPNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	154
Number_Heavy_Atoms	89
Number_Rings	9
Number_Bonds	162
Rotat_Bonds	38
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	31
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-0.56
logP	-2.8216
PSA	485.65
MR	293.719
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1095.84253
PM7_Total_Energy_ev	-17135.84286
PM7_Electronic_Energy_ev	-271853.59528
PM7_Dipole_Debye	16.29283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-2.274
PM7_COSMO_Area_square_ang	885.96
PM7_COSMO_Volue_cubic_ang	1418.46
PM7_Electron_Affinity_ev	2.274
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	6.019
PM7_Global_Hardness_ev	3.0095
PM7_Global_Softness_ev	0.3322811098189068
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.752375
PM7_Electrophilicity_ev	4.637875436118956
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{S},5~{R})-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-7-olate
SMILES	c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)OC(=O)C=Cc9cc(c(c(c9)OC)O)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/f/h62-63,68H
InChI_3D	1S/C58H65O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-64,67-76H,19-22H2,1-2H3/b11-5+,12-6+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55-,56-,57+,58-/m1/s1
AuxInfo	1/2/N:54,55,2,3,28,29,1,5,6,4,30,31,8,9,7,10,11,25,56,57,34,58,14,15,12,16,18,13,19,20,35,17,23,21,22,27,47,48,49,32,33,36,24,40,41,42,37,38,39,43,44,26,45,46,50,51,52,53,80,81,59,67,68,70,60,61,71,69,75,76,77,72,73,74,78,79,84,85,88,62,82,66,83,86,63,64,65,87,89/E:(1,2)(3,4)(8,9)(13,14)(34,35)(77,78)/F:m/E:m/CRV:61-1,82+1/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOO+OOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;s1d7;;s2d3;d8s9;d10s11;s10d13;s5d6;s4;s7d19;s8;d9;d11s13;d21s22;s13;s12;d25s26;s14;s15;w28;w29;s30;s31;;s34;s35;;;;s37;s38;s39;s37;s38;s36;s39;s40;s41;s42;s43;s44;s45;s46;;;s47;s48;s49;s16;d32;d33;s34s52;s47s50;s48s51;s49s53;s17d26;s19;s20;s24;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s56;s57;s18s50;s23s51;s21s54;s22s55;s27s53;s33s45;s32s58;s46s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s28;s29;s30;s31;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s54;s54;s55;s55;s55;s56;s56;s57;s57;s58;s58;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;/rC:5.8606,1.3741,0;13.9002,-2.3494,0;13.0375,-3.8547,0;6.73,1.8683,0;14.7723,-2.8491,0;13.9097,-4.3545,0;4.9988,2.8801,0;5.0962,-2.9336,0;3.3612,-2.9393,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;13.0372,-2.8547,0;4.2271,-2.439,0;0,1.0057,0;1.7374,1.0057,0;14.7815,-3.8542,0;6.7338,2.8735,0;5.8682,3.3845,0;5.0995,-3.9388,0;3.3645,-3.9445,0;.868,-.4978,0;4.2336,-4.4494,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;12.1696,-2.3575,0;4.2238,-1.439,0;11.3052,-2.8603,0;3.3562,-.9418,0;10.4375,-2.3631,0;3.3529,.0582,0;3.7643,3.8449,0;2.7736,4.0153,0;2.1363,3.2446,0;18.1397,-3.2435,0;-1.333,-3.1067,0;7.4864,.2106,0;18.4912,-4.1797,0;-.6958,-3.8775,0;7.8323,-.7277,0;17.1542,-3.074,0;-.9895,-2.1675,0;2.4796,2.3054,0;6.5018,.3859,0;17.8506,-4.9543,0;.2949,-3.7073,0;7.1871,-1.4985,0;16.5136,-3.8487,0;.0012,-1.9973,0;3.4702,2.135,0;5.8567,-.385,0;6.8315,-3.9281,0;2.4989,-5.4448,0;17.2703,-6.6053,0;.2836,-5.4573,0;8.7055,-2.3686,0;-.8675,1.5031,0;10.4343,-1.3631,0;4.2173,.561,0;4.1176,2.9039,0;16.8585,-4.7927,0;.6484,-2.7664,0;6.1961,-1.3311,0;2.6052,1.5109,0;7.6031,3.3676,0;5.872,4.3845,0;4.2369,-5.4494,0;1.2527,4.8809,0;1.2719,2.7418,0;18.1289,-1.4935,0;-2.8455,-2.2264,0;7.4861,1.2106,0;19.9987,-3.291,0;-2.2169,-4.7428,0;9.345,.1521,0;16.2851,-2.5794,0;-.986,-1.1675,0;16.9388,-7.5488,0;.2772,-6.4573,0;15.6491,-4.3514,0;.8675,-1.4978,0;5.9686,-4.4335,0;2.4986,-4.4448,0;4.9893,-.8827,0;2.4853,.5554,0;9.5731,-2.8658,0;4.986,1.2604,0;5.8587,.8741,0;13.8979,-1.8494,0;12.605,-4.1055,0;7.1617,1.616,0;15.2038,-2.5965,0;13.9098,-4.8545,0;4.566,3.1304,0;5.528,-2.6816,0;2.9277,-2.6901,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;12.168,-1.8575,0;4.656,-1.1876,0;11.3068,-3.3603,0;2.924,-1.1932,0;3.7612,4.3449,0;4.256,3.9357,0;2.9422,4.486,0;1.8129,3.626,0;18.6314,-3.1527,0;-1.6565,-3.488,0;7.9786,.2985,0;18.8157,-4.5601,0;-.5274,-4.3482,0;8.1546,-1.11,0;17.3227,-2.6033,0;-1.4817,-2.0794,0;1.9874,2.2174,0;6.6731,.8556,0;18.2859,-5.2004,0;.7865,-3.7983,0;7.0186,-1.9693,0;16.1902,-3.4673,0;-.1686,-1.5271,0;3.3003,1.6648,0;5.5355,-.0017,0;6.5788,-3.4966,0;7.0842,-4.3595,0;7.2629,-3.6754,0;1.9989,-5.4449,0;2.9989,-5.4446,0;2.4991,-5.9448,0;17.7421,-6.7711,0;16.7986,-6.4396,0;-.2164,-5.4541,0;.7836,-5.4605,0;8.9541,-1.9348,0;8.4569,-2.8025,0;7.6065,3.8676,0;6.3059,4.6328,0;4.6707,-5.6979,0;1.2496,5.3809,0;.8381,2.9904,0;18.5603,-1.2408,0;-3.2794,-2.4749,0;7.919,1.4607,0;20.434,-3.537,0;-2.2201,-5.2427,0;9.3435,.6521,0;16.282,-2.0794,0;-1.4182,-.916,0;17.2644,-7.9282,0;-.1574,-6.7045,0;
Duplicates	ChEBI192529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192529.sdf