CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192543 (106100)

Formula C₅₅H₅₅O₂₉

MW 1180.02

InChIKey MAKMINQMKSULBY-OWDRWLGXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 141

Number_Heavy_Atoms 84

Number_Rings 8

Number_Bonds 148

Rotat_Bonds 36

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 29

HB_Donor 13

HB_Acceptor 17

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP 0.71

logP -0.2691

PSA 449.87

MR 277.913

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1067.75455

PM7_Total_Energy_ev -16058.84196

PM7_Electronic_Energy_ev -228793.88671

PM7_Dipole_Debye 48.5915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.478

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 881.8

PM7_COSMO_Volue_cubic_ang 1306.87

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 6.478

PM7_Energy_Gap_ev 5.768

PM7_Global_Hardness_ev 2.884

PM7_Global_Softness_ev 0.34674063800277394

PM7_Chemical_Potential_ev -3.594

PM7_Electronigativity_ev 3.594

PM7_Back_Donation_Energy_ev -0.721

PM7_Electrophilicity_ev 2.239395977808599

OPENEYE_Name 3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[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-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-oxido-chromenylium-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoate

SMILES c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)COC(=O)CC(=O)[O-])O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)OC7C(C(C(CO7)O)O)OC(=O)C=Cc8cc(c(c(c8)OC)O)OC)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(cc2)O)OC2=Cc3c(cc(cc3[O]=C2c2ccc(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC

InChI 1/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-55,60,66,68-72H,19-22H2,1-2H3,(H5-,56,57,58,59,61,62,63,64,67)/p-1/fC55H55O29/h56,58-59,67H/q-1

InChI_3D 1S/C55H57O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-60,66-72H,19-22H2,1-2H3,(H,61,62)/b11-5+,12-6+/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1

AuxInfo 1/2/N:51,52,2,3,28,29,1,5,6,4,30,31,8,9,7,10,11,25,53,36,54,55,14,15,12,18,16,13,19,20,37,17,23,21,22,27,46,47,34,32,33,35,38,24,41,42,39,40,43,26,44,45,48,49,50,66,56,67,68,70,57,60,58,59,61,71,69,74,75,72,73,76,78,79,82,83,62,65,77,80,63,64,81,84/E:(1,2)(3,4)(8,9)(13,14)(34,35)(61,62)(73,74)/F:m/E:m/CRV:61-1,78+1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOO+OOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;s36;s37;;;s39;s40;s39;s38;s40;s41;s42;s43;s44;s45;;;s34s35;s47;s46;s16;s34;d32;d33;d34;d35;s36s49;s46s48;s47s50;s17d26;s18;s19;s20;s24;s37;s38;s39;s40;s41;s42;s43;s23s48;s21s51;s22s52;s27s50;s33s44;s32s54;s35s55;s45s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s28;s29;s30;s31;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;/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;-.6049,-8.9516,0;-.592,-6.9517,0;3.7643,3.8449,0;2.7736,4.0153,0;2.1363,3.2446,0;-1.333,-3.1067,0;7.4864,.2106,0;-.6958,-3.8775,0;7.8323,-.7277,0;-.9895,-2.1675,0;2.4796,2.3054,0;6.5018,.3859,0;.2949,-3.7073,0;7.1871,-1.4985,0;.0012,-1.9973,0;3.4702,2.135,0;5.8567,-.385,0;6.8315,-3.9281,0;2.4989,-5.4448,0;-.5984,-7.9517,0;8.7055,-2.3686,0;.2836,-5.4573,0;-.8675,1.5031,0;-1.4741,-9.4461,0;10.4343,-1.3631,0;4.2173,.561,0;.2579,-9.4572,0;-1.4548,-6.4461,0;4.1176,2.9039,0;.6484,-2.7664,0;6.1961,-1.3311,0;2.6052,1.5109,0;15.6491,-4.3514,0;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;-2.8455,-2.2264,0;7.4861,1.2106,0;-2.2169,-4.7428,0;9.345,.1521,0;-.986,-1.1675,0;.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;.2772,-6.4573,0;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;-1.6565,-3.488,0;7.9786,.2985,0;-.5274,-4.3482,0;8.1546,-1.11,0;-1.4817,-2.0794,0;1.9874,2.2174,0;6.6731,.8556,0;.7865,-3.7983,0;7.0186,-1.9693,0;-.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;-.0985,-7.9549,0;-1.0984,-7.9485,0;8.9541,-1.9348,0;8.4569,-2.8025,0;-.2164,-5.4541,0;.7836,-5.4605,0;16.0814,-4.1001,0;7.6065,3.8676,0;6.3059,4.6328,0;4.6707,-5.6979,0;1.2496,5.3809,0;.8381,2.9904,0;-3.2794,-2.4749,0;7.919,1.4607,0;-2.6483,-4.49,0;9.3435,.6521,0;-1.4182,-.916,0;

Duplicates ChEBI192543

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.sdf

Formula	C₅₅H₅₅O₂₉
MW	1180.02
InChIKey	MAKMINQMKSULBY-OWDRWLGXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	141
Number_Heavy_Atoms	84
Number_Rings	8
Number_Bonds	148
Rotat_Bonds	36
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	29
HB_Donor	13
HB_Acceptor	17
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	0.71
logP	-0.2691
PSA	449.87
MR	277.913
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1067.75455
PM7_Total_Energy_ev	-16058.84196
PM7_Electronic_Energy_ev	-228793.88671
PM7_Dipole_Debye	48.5915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.478
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	881.8
PM7_COSMO_Volue_cubic_ang	1306.87
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	6.478
PM7_Energy_Gap_ev	5.768
PM7_Global_Hardness_ev	2.884
PM7_Global_Softness_ev	0.34674063800277394
PM7_Chemical_Potential_ev	-3.594
PM7_Electronigativity_ev	3.594
PM7_Back_Donation_Energy_ev	-0.721
PM7_Electrophilicity_ev	2.239395977808599
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[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-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-oxido-chromenylium-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoate
SMILES	c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)COC(=O)CC(=O)[O-])O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)OC7C(C(C(CO7)O)O)OC(=O)C=Cc8cc(c(c(c8)OC)O)OC)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(cc2)O)OC2=Cc3c(cc(cc3[O]=C2c2ccc(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC
InChI	1/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-55,60,66,68-72H,19-22H2,1-2H3,(H5-,56,57,58,59,61,62,63,64,67)/p-1/fC55H55O29/h56,58-59,67H/q-1
InChI_3D	1S/C55H57O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-60,66-72H,19-22H2,1-2H3,(H,61,62)/b11-5+,12-6+/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1
AuxInfo	1/2/N:51,52,2,3,28,29,1,5,6,4,30,31,8,9,7,10,11,25,53,36,54,55,14,15,12,18,16,13,19,20,37,17,23,21,22,27,46,47,34,32,33,35,38,24,41,42,39,40,43,26,44,45,48,49,50,66,56,67,68,70,57,60,58,59,61,71,69,74,75,72,73,76,78,79,82,83,62,65,77,80,63,64,81,84/E:(1,2)(3,4)(8,9)(13,14)(34,35)(61,62)(73,74)/F:m/E:m/CRV:61-1,78+1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOO+OOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;s36;s37;;;s39;s40;s39;s38;s40;s41;s42;s43;s44;s45;;;s34s35;s47;s46;s16;s34;d32;d33;d34;d35;s36s49;s46s48;s47s50;s17d26;s18;s19;s20;s24;s37;s38;s39;s40;s41;s42;s43;s23s48;s21s51;s22s52;s27s50;s33s44;s32s54;s35s55;s45s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s28;s29;s30;s31;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;/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;-.6049,-8.9516,0;-.592,-6.9517,0;3.7643,3.8449,0;2.7736,4.0153,0;2.1363,3.2446,0;-1.333,-3.1067,0;7.4864,.2106,0;-.6958,-3.8775,0;7.8323,-.7277,0;-.9895,-2.1675,0;2.4796,2.3054,0;6.5018,.3859,0;.2949,-3.7073,0;7.1871,-1.4985,0;.0012,-1.9973,0;3.4702,2.135,0;5.8567,-.385,0;6.8315,-3.9281,0;2.4989,-5.4448,0;-.5984,-7.9517,0;8.7055,-2.3686,0;.2836,-5.4573,0;-.8675,1.5031,0;-1.4741,-9.4461,0;10.4343,-1.3631,0;4.2173,.561,0;.2579,-9.4572,0;-1.4548,-6.4461,0;4.1176,2.9039,0;.6484,-2.7664,0;6.1961,-1.3311,0;2.6052,1.5109,0;15.6491,-4.3514,0;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;-2.8455,-2.2264,0;7.4861,1.2106,0;-2.2169,-4.7428,0;9.345,.1521,0;-.986,-1.1675,0;.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;.2772,-6.4573,0;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;-1.6565,-3.488,0;7.9786,.2985,0;-.5274,-4.3482,0;8.1546,-1.11,0;-1.4817,-2.0794,0;1.9874,2.2174,0;6.6731,.8556,0;.7865,-3.7983,0;7.0186,-1.9693,0;-.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;-.0985,-7.9549,0;-1.0984,-7.9485,0;8.9541,-1.9348,0;8.4569,-2.8025,0;-.2164,-5.4541,0;.7836,-5.4605,0;16.0814,-4.1001,0;7.6065,3.8676,0;6.3059,4.6328,0;4.6707,-5.6979,0;1.2496,5.3809,0;.8381,2.9904,0;-3.2794,-2.4749,0;7.919,1.4607,0;-2.6483,-4.49,0;9.3435,.6521,0;-1.4182,-.916,0;
Duplicates	ChEBI192543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192543.sdf