CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192537 (106095)

Formula C₄₄H₄₅O₂₅

MW 973.82

InChIKey JKGXHHXZZLNEGD-OCYMOTJWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 116

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 25

HB_Donor 13

HB_Acceptor 16

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -1.57

logP -2.2562

PSA 405.11

MR 223.557

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -949.13702

PM7_Total_Energy_ev -13392.86465

PM7_Electronic_Energy_ev -171611.84926

PM7_Dipole_Debye 41.84391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.474

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 727.69

PM7_COSMO_Volue_cubic_ang 1063.51

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 6.474

PM7_Energy_Gap_ev 5.626

PM7_Global_Hardness_ev 2.813

PM7_Global_Softness_ev 0.35549235691432635

PM7_Chemical_Potential_ev -3.661

PM7_Electronigativity_ev 3.661

PM7_Back_Donation_Energy_ev -0.70325

PM7_Electrophilicity_ev 2.3823179879132597

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})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-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)O)O)O

Canonical_SMILES OC(=O)CC(=O)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]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p-1/fC44H45O25/h45,47-48H/q-1

InChI_3D 1S/C44H47O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-49,54-60H,13-16H2,(H,50,51)/b8-3+/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1

AuxInfo 1/2/N:2,3,22,1,5,6,4,23,7,8,9,19,42,27,43,44,12,10,15,13,11,16,17,28,14,18,21,37,38,25,24,26,29,32,33,30,31,34,35,20,36,39,40,41,54,45,55,56,57,46,48,47,49,58,61,62,59,60,63,64,67,68,50,53,65,66,51,52,69/E:(1,2)(5,6)(50,51)/F:m/E:m/CRV:50-1,64+1/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOO+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s9;s8d11;s5d6;s4;s7d16;d9s11;s11;s10;d19s20;s12;w22;s23;;;;s27;s28;;;s30;s31;s29;s30;s31;s32;s33;s34;s35;s36;s25s26;s38;s37;s13;s25;d24;d25;d26;s27s39;s37s40;s38s41;s14d20;s15;s16;s17;s28;s29;s30;s31;s32;s33;s34;s35;s18s40;s21s41;s24s43;s26s44;s36s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:5.8606,1.3741,0;13.2517,-1.9726,0;12.389,-3.478,0;6.73,1.8683,0;14.1238,-2.4724,0;13.2612,-3.9778,0;4.9988,2.8801,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;12.3887,-2.4779,0;0,1.0057,0;1.7374,1.0057,0;14.133,-3.4775,0;6.7338,2.8735,0;5.8682,3.3845,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;11.5211,-1.9807,0;10.6567,-2.4835,0;9.789,-1.9863,0;5.2997,-5.5139,0;3.3331,-5.1501,0;3.1158,4.2216,0;2.1251,4.392,0;1.4878,3.6214,0;-1.333,-3.1067,0;6.8379,.5873,0;-.6958,-3.8775,0;7.1838,-.351,0;1.831,2.6821,0;-.9895,-2.1675,0;5.8533,.7626,0;.2949,-3.7073,0;6.5386,-1.1218,0;2.8217,2.5117,0;.0012,-1.9973,0;5.2081,-.0082,0;4.3164,-5.332,0;8.057,-1.9919,0;2.0157,-4.0256,0;-.8675,1.5031,0;5.6339,-6.4564,0;9.7858,-.9863,0;5.9489,-4.7533,0;2.6839,-5.9107,0;3.4691,3.2806,0;.6484,-2.7664,0;5.5475,-.9543,0;2.6052,1.5109,0;15.0006,-3.9747,0;7.6031,3.3676,0;5.872,4.3845,0;.6042,5.2576,0;.6234,3.1185,0;-2.8455,-2.2264,0;6.8373,2.3373,0;-2.2169,-4.7428,0;8.6965,.5289,0;1.8367,.9321,0;-.986,-1.1675,0;.8675,-1.4978,0;4.3408,-.5059,0;8.9246,-2.4891,0;2.999,-4.2075,0;4.3375,1.6372,0;5.8587,.8741,0;13.2493,-1.4726,0;11.9565,-3.7287,0;7.1617,1.616,0;14.5553,-2.2197,0;13.2613,-4.4778,0;4.566,3.1304,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;11.5195,-1.4807,0;10.6583,-2.9835,0;3.1127,4.7216,0;3.6074,4.3125,0;2.2937,4.8627,0;1.1644,4.0027,0;-1.6565,-3.488,0;7.3301,.6753,0;-.5274,-4.3482,0;7.506,-.7333,0;1.3388,2.5941,0;-1.4817,-2.0794,0;6.0246,1.2323,0;.2916,-4.2073,0;6.3701,-1.5925,0;2.6518,2.0415,0;-.1686,-1.5271,0;4.887,.375,0;4.4074,-4.8403,0;4.2255,-5.8236,0;8.3056,-1.5581,0;7.8084,-2.4257,0;1.9247,-4.5173,0;2.1066,-3.534,0;15.4328,-3.7233,0;7.6065,3.8676,0;6.3059,4.6328,0;.6011,5.7576,0;.1896,3.3671,0;-3.2794,-2.4749,0;7.2703,2.5875,0;-2.2201,-5.2427,0;8.6949,1.0289,0;1.4046,.6807,0;-1.4182,-.916,0;

Duplicates ChEBI192537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.sdf

Formula	C₄₄H₄₅O₂₅
MW	973.82
InChIKey	JKGXHHXZZLNEGD-OCYMOTJWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	116
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	25
HB_Donor	13
HB_Acceptor	16
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-1.57
logP	-2.2562
PSA	405.11
MR	223.557
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-949.13702
PM7_Total_Energy_ev	-13392.86465
PM7_Electronic_Energy_ev	-171611.84926
PM7_Dipole_Debye	41.84391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.474
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	727.69
PM7_COSMO_Volue_cubic_ang	1063.51
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	6.474
PM7_Energy_Gap_ev	5.626
PM7_Global_Hardness_ev	2.813
PM7_Global_Softness_ev	0.35549235691432635
PM7_Chemical_Potential_ev	-3.661
PM7_Electronigativity_ev	3.661
PM7_Back_Donation_Energy_ev	-0.70325
PM7_Electrophilicity_ev	2.3823179879132597
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})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-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)O)O)O
Canonical_SMILES	OC(=O)CC(=O)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]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p-1/fC44H45O25/h45,47-48H/q-1
InChI_3D	1S/C44H47O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-49,54-60H,13-16H2,(H,50,51)/b8-3+/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
AuxInfo	1/2/N:2,3,22,1,5,6,4,23,7,8,9,19,42,27,43,44,12,10,15,13,11,16,17,28,14,18,21,37,38,25,24,26,29,32,33,30,31,34,35,20,36,39,40,41,54,45,55,56,57,46,48,47,49,58,61,62,59,60,63,64,67,68,50,53,65,66,51,52,69/E:(1,2)(5,6)(50,51)/F:m/E:m/CRV:50-1,64+1/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOO+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s9;s8d11;s5d6;s4;s7d16;d9s11;s11;s10;d19s20;s12;w22;s23;;;;s27;s28;;;s30;s31;s29;s30;s31;s32;s33;s34;s35;s36;s25s26;s38;s37;s13;s25;d24;d25;d26;s27s39;s37s40;s38s41;s14d20;s15;s16;s17;s28;s29;s30;s31;s32;s33;s34;s35;s18s40;s21s41;s24s43;s26s44;s36s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:5.8606,1.3741,0;13.2517,-1.9726,0;12.389,-3.478,0;6.73,1.8683,0;14.1238,-2.4724,0;13.2612,-3.9778,0;4.9988,2.8801,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;12.3887,-2.4779,0;0,1.0057,0;1.7374,1.0057,0;14.133,-3.4775,0;6.7338,2.8735,0;5.8682,3.3845,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;11.5211,-1.9807,0;10.6567,-2.4835,0;9.789,-1.9863,0;5.2997,-5.5139,0;3.3331,-5.1501,0;3.1158,4.2216,0;2.1251,4.392,0;1.4878,3.6214,0;-1.333,-3.1067,0;6.8379,.5873,0;-.6958,-3.8775,0;7.1838,-.351,0;1.831,2.6821,0;-.9895,-2.1675,0;5.8533,.7626,0;.2949,-3.7073,0;6.5386,-1.1218,0;2.8217,2.5117,0;.0012,-1.9973,0;5.2081,-.0082,0;4.3164,-5.332,0;8.057,-1.9919,0;2.0157,-4.0256,0;-.8675,1.5031,0;5.6339,-6.4564,0;9.7858,-.9863,0;5.9489,-4.7533,0;2.6839,-5.9107,0;3.4691,3.2806,0;.6484,-2.7664,0;5.5475,-.9543,0;2.6052,1.5109,0;15.0006,-3.9747,0;7.6031,3.3676,0;5.872,4.3845,0;.6042,5.2576,0;.6234,3.1185,0;-2.8455,-2.2264,0;6.8373,2.3373,0;-2.2169,-4.7428,0;8.6965,.5289,0;1.8367,.9321,0;-.986,-1.1675,0;.8675,-1.4978,0;4.3408,-.5059,0;8.9246,-2.4891,0;2.999,-4.2075,0;4.3375,1.6372,0;5.8587,.8741,0;13.2493,-1.4726,0;11.9565,-3.7287,0;7.1617,1.616,0;14.5553,-2.2197,0;13.2613,-4.4778,0;4.566,3.1304,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;11.5195,-1.4807,0;10.6583,-2.9835,0;3.1127,4.7216,0;3.6074,4.3125,0;2.2937,4.8627,0;1.1644,4.0027,0;-1.6565,-3.488,0;7.3301,.6753,0;-.5274,-4.3482,0;7.506,-.7333,0;1.3388,2.5941,0;-1.4817,-2.0794,0;6.0246,1.2323,0;.2916,-4.2073,0;6.3701,-1.5925,0;2.6518,2.0415,0;-.1686,-1.5271,0;4.887,.375,0;4.4074,-4.8403,0;4.2255,-5.8236,0;8.3056,-1.5581,0;7.8084,-2.4257,0;1.9247,-4.5173,0;2.1066,-3.534,0;15.4328,-3.7233,0;7.6065,3.8676,0;6.3059,4.6328,0;.6011,5.7576,0;.1896,3.3671,0;-3.2794,-2.4749,0;7.2703,2.5875,0;-2.2201,-5.2427,0;8.6949,1.0289,0;1.4046,.6807,0;-1.4182,-.916,0;
Duplicates	ChEBI192537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192537.sdf