CompChem-Database: details for selected entry

CHEMBL101191 (1272)

FormulaC48H70O12
MW839.07
InChIKeyYFLMNECLXJXREX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms60
Number_Rings4
Number_Bonds133
Rotat_Bonds37
Unbranched_Chain26
Chiral_Centers2
ONatoms12
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP11.32
logP9.5688
PSA164.12
MR231.273
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.42961
PM7_Total_Energy_ev-10386.00241
PM7_Electronic_Energy_ev-129835.40213
PM7_Dipole_Debye8.20386
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.197
PM7_LUMO_Energy_ev-0.89
PM7_COSMO_Area_square_ang832.3
PM7_COSMO_Volue_cubic_ang1110.78
PM7_Electron_Affinity_ev0.89
PM7_Ionization_Energy_ev9.197
PM7_Energy_Gap_ev8.307
PM7_Global_Hardness_ev4.1535
PM7_Global_Softness_ev0.24076080414108583
PM7_Chemical_Potential_ev-5.0435
PM7_Electronigativity_ev5.0435
PM7_Back_Donation_Energy_ev-1.038375
PM7_Electrophilicity_ev3.062103316480077
OPENEYE_Name[(1~{R})-4-[24-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxytetracosoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate
SMILESc1cc2c(c(c1)OCCCCCCCCCCCCCCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C
Canonical_SMILESOC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C
InChI1/C48H70O12/c1-37(51)57-35-47(33-49)39-27-25-29-41(43(39)45(53)59-47)55-31-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-32-56-42-30-26-28-40-44(42)46(54)60-48(40,34-50)36-58-38(2)52/h25-30,49-50H,3-24,31-36H2,1-2H3
InChI_3D1S/C48H70O12/c1-37(51)57-35-47(33-49)39-27-25-29-41(43(39)45(53)59-47)55-31-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-32-56-42-30-26-28-40-44(42)46(54)60-48(40,34-50)36-58-38(2)52/h25-30,49-50H,3-24,31-36H2,1-2H3/t47-,48-/m1/s1
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DuplicatesCHEMBL101191
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101191.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101191.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101191.sdf