CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100099 (100)

Formula C₂₉H₂₈N₂O₇

MW 516.55

InChIKey WGEAIKSPJFUISL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.36

logP 4.45918

PSA 119.27

MR 138.679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.40577

PM7_Total_Energy_ev -6376.60066

PM7_Electronic_Energy_ev -61829.00097

PM7_Dipole_Debye 6.88939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 485.81

PM7_COSMO_Volue_cubic_ang 603.8

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.83320114213198

OPENEYE_Name 4-[[(3~{a}~{S},4~{S},9~{R},9~{a}~{R})-9-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-1-oxo-3~{a},4,9,9~{a}-tetrahydro-3~{H}-benzo[f]isobenzofuran-4-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)NC2c3cc(c(cc3C(C4C2COC4=O)c5cc(c(c(c5)OC)O)OC)OC)OC

Canonical_SMILES COc1cc2[C@@H](Nc3ccc(cc3)C#N)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)O

InChI 1/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3

InChI_3D 1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1

AuxInfo 1/0/N:28,29,26,27,2,3,4,5,6,7,8,9,1,21,10,11,14,12,13,25,17,18,15,16,22,24,23,19,20,30,31,34,32,37,38,35,36,33/E:(3,4)(5,6)(7,8)(9,10)(23,24)(36,37)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;s1s2d3;d6s7;d8;d9s12;s4d5;s6;d7;s8;s9d17;d15s16;;;s11s12;s13;s20s22;s21s23s24;;;;;t1;s14s23;d20;s20s21;s19;s15s26;s16s27;s17s28;s18s29;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s34;/rC:2.8331,6.6222,0;3.141,4.9192,0;1.5089,5.5079,0;2.8,3.9736,0;1.1679,4.5623,0;3.3783,-2.7801,0;4.7101,-1.6681,0;.8679,-.4978,0;.8679,1.5135,0;2.4938,5.6815,0;3.7253,-1.8422,0;1.7371,0,0;1.7357,1.0057,0;1.8117,3.7904,0;4.0225,-3.5517,0;5.3543,-2.4397,0;;0,1.0057,0;5.0138,-3.3854,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6037,-.4989,0;2.6012,1.5124,0;3.4722,-.0024,0;3.4726,1.0054,0;4.3141,-5.259,0;6.9822,-3.0312,0;-.8639,-1.5012,0;-1.732,1.0007,0;3.1723,7.5629,0;1.4724,2.8497,0;4.7394,-1.2654,0;5.0234,.501,0;6.1354,-4.7287,0;3.6755,-4.4895,0;6.339,-2.2655,0;-.8653,-.5012,0;-.8675,1.5032,0;3.6331,5.0082,0;1.187,5.8904,0;3.1236,3.5925,0;.6755,4.4755,0;2.8855,-2.865,0;4.8815,-1.1984,0;.8677,-.9978,0;.8679,2.0135,0;4.2281,1.7733,0;4.8644,1.5664,0;2.2821,-.8817,0;2.9227,1.8954,0;3.0398,.2486,0;3.877,.7114,0;4.6989,-4.9397,0;3.9294,-5.5783,0;4.6334,-5.6438,0;6.5994,-3.3528,0;7.3651,-2.7096,0;7.3038,-3.4141,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.9803,2.7614,0;5.9633,-5.1981,0;

Duplicates CHEMBL100099;CHEMBL310178_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.sdf

Formula	C₂₉H₂₈N₂O₇
MW	516.55
InChIKey	WGEAIKSPJFUISL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.36
logP	4.45918
PSA	119.27
MR	138.679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.40577
PM7_Total_Energy_ev	-6376.60066
PM7_Electronic_Energy_ev	-61829.00097
PM7_Dipole_Debye	6.88939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	485.81
PM7_COSMO_Volue_cubic_ang	603.8
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.83320114213198
OPENEYE_Name	4-[[(3~{a}~{S},4~{S},9~{R},9~{a}~{R})-9-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-1-oxo-3~{a},4,9,9~{a}-tetrahydro-3~{H}-benzo[f]isobenzofuran-4-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)NC2c3cc(c(cc3C(C4C2COC4=O)c5cc(c(c(c5)OC)O)OC)OC)OC
Canonical_SMILES	COc1cc2[C@@H](Nc3ccc(cc3)C#N)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)O
InChI	1/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3
InChI_3D	1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1
AuxInfo	1/0/N:28,29,26,27,2,3,4,5,6,7,8,9,1,21,10,11,14,12,13,25,17,18,15,16,22,24,23,19,20,30,31,34,32,37,38,35,36,33/E:(3,4)(5,6)(7,8)(9,10)(23,24)(36,37)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;s1s2d3;d6s7;d8;d9s12;s4d5;s6;d7;s8;s9d17;d15s16;;;s11s12;s13;s20s22;s21s23s24;;;;;t1;s14s23;d20;s20s21;s19;s15s26;s16s27;s17s28;s18s29;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s34;/rC:2.8331,6.6222,0;3.141,4.9192,0;1.5089,5.5079,0;2.8,3.9736,0;1.1679,4.5623,0;3.3783,-2.7801,0;4.7101,-1.6681,0;.8679,-.4978,0;.8679,1.5135,0;2.4938,5.6815,0;3.7253,-1.8422,0;1.7371,0,0;1.7357,1.0057,0;1.8117,3.7904,0;4.0225,-3.5517,0;5.3543,-2.4397,0;;0,1.0057,0;5.0138,-3.3854,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6037,-.4989,0;2.6012,1.5124,0;3.4722,-.0024,0;3.4726,1.0054,0;4.3141,-5.259,0;6.9822,-3.0312,0;-.8639,-1.5012,0;-1.732,1.0007,0;3.1723,7.5629,0;1.4724,2.8497,0;4.7394,-1.2654,0;5.0234,.501,0;6.1354,-4.7287,0;3.6755,-4.4895,0;6.339,-2.2655,0;-.8653,-.5012,0;-.8675,1.5032,0;3.6331,5.0082,0;1.187,5.8904,0;3.1236,3.5925,0;.6755,4.4755,0;2.8855,-2.865,0;4.8815,-1.1984,0;.8677,-.9978,0;.8679,2.0135,0;4.2281,1.7733,0;4.8644,1.5664,0;2.2821,-.8817,0;2.9227,1.8954,0;3.0398,.2486,0;3.877,.7114,0;4.6989,-4.9397,0;3.9294,-5.5783,0;4.6334,-5.6438,0;6.5994,-3.3528,0;7.3651,-2.7096,0;7.3038,-3.4141,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.9803,2.7614,0;5.9633,-5.1981,0;
Duplicates	CHEMBL100099;CHEMBL310178_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100099.sdf