CompChem-Database: details for selected entry

ChEBI10150 (4678)

FormulaC90H74O36
MW1731.55
InChIKeyUUOWTYGESRVWCF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms200
Number_Heavy_Atoms126
Number_Rings18
Number_Bonds217
Rotat_Bonds41
Unbranched_Chain1
Chiral_Centers17
ONatoms36
HB_Donor30
HB_Acceptor30
OpenEye_HB_Donors30
OpenEye_HB_Acceptors6
Lipinski_HB_Donors30
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-5
logP8.7906
PSA662.28
MR436.228
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1223.05272
PM7_Total_Energy_ev-22680.75874
PM7_Electronic_Energy_ev-393750.53756
PM7_Dipole_Debye19.54856
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.508
PM7_LUMO_Energy_ev-0.481
PM7_COSMO_Area_square_ang1305.95
PM7_COSMO_Volue_cubic_ang1868.61
PM7_Electron_Affinity_ev0.481
PM7_Ionization_Energy_ev8.508
PM7_Energy_Gap_ev8.027
PM7_Global_Hardness_ev4.0135
PM7_Global_Softness_ev0.24915908807773762
PM7_Chemical_Potential_ev-4.4945
PM7_Electronigativity_ev4.4945
PM7_Back_Donation_Energy_ev-1.003375
PM7_Electrophilicity_ev2.516572847888377
OPENEYE_Name(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-chroman-8-yl]-8-[(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol
SMILESc1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c(c(cc5O)O)C6c7c(c(c(cc7O)O)C8c9c(c(c(cc9O)O)C1c3c(c(c(cc3O)O)C3c5c(cc(cc5O)O)OC(C3O)c3ccc(c(c3)O)O)OC(C1O)c1ccc(c(c1)O)O)OC(C8O)c1ccc(c(c1)O)O)OC(C6O)c1ccc(c(c1)O)O)OC(C4O)c1ccc(c(c1)O)O)O2)O)O)O
Canonical_SMILESOc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O
InChI1/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2
InChI_3D1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1
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DuplicatesChEBI10150;ChEBI81230
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10150.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10150.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10150.sdf