CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196770 (2539597)

Formula C₂₉H₃₁N₃O₅

MW 501.58

InChIKey MZFUQZLSVWKDSW-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 5.232

PSA 83.84

MR 143.367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.0339

PM7_Total_Energy_ev -6013.04368

PM7_Electronic_Energy_ev -56796.1095

PM7_Dipole_Debye 5.68886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 493.61

PM7_COSMO_Volue_cubic_ang 614.26

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 2.3170525970619096

OPENEYE_Name 3,4-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methyl-imidazol-2-yl]benzamide

SMILES c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(c(c3)OC)OC)C)CCc4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OC

InChI 1/C29H31N3O5/c1-32-24(16-8-19-6-12-22(34-2)13-7-19)27(20-9-14-23(35-3)15-10-20)30-29(32)31-28(33)21-11-17-25(36-4)26(18-21)37-5/h6-7,9-15,17-18H,8,16H2,1-5H3,(H,30,31,33)/f/h31H

InChI_3D 1S/C29H31N3O5/c1-32-24(16-8-19-6-12-22(34-2)13-7-19)27(20-9-14-23(35-3)15-10-20)30-29(32)31-28(33)21-11-17-25(36-4)26(18-21)37-5/h6-7,9-15,17-18H,8,16H2,1-5H3,(H,30,31,33)

AuxInfo 1/1/N:23,25,24,26,27,4,5,28,1,2,3,9,10,6,7,29,8,11,14,12,13,16,15,20,17,18,19,22,21,30,32,31,33,35,34,36,37/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3d11;s4d5;s6d7;s9d10;s8;s11d17;s12;d19;;s13;;;;;;s14;s20s28;s19d21;s20s21s23;s21s22;d22;s15s24;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;4.3495,3.7537,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.2996,4.0656,0;-4.8571,1.5165,0;-4.3216,3.1668,0;4.8859,2.1036,0;-.5889,-.8082,0;4.1388,2.7761,0;-3.16,1.8779,0;-1.7727,-2.4331,0;-5.0723,2.4984,0;6.0467,3.3931,0;5.8437,2.4087,0;;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.7663,2.1376,0;7.2017,4.6838,0;7.5379,2.0488,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.4451,3.1385,0;-2.3616,-3.2414,0;-6.0234,2.807,0;6.9968,3.705,0;6.5869,1.7396,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.9779,4.0882,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.4028,4.5548,0;-5.2276,1.1807,0;-4.4243,3.6561,0;4.7806,1.6148,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.499,-3.9527,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;3.3493,1.1554,0;

Duplicates CHEMBL5196770

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.sdf

Formula	C₂₉H₃₁N₃O₅
MW	501.58
InChIKey	MZFUQZLSVWKDSW-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	5.232
PSA	83.84
MR	143.367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.0339
PM7_Total_Energy_ev	-6013.04368
PM7_Electronic_Energy_ev	-56796.1095
PM7_Dipole_Debye	5.68886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	493.61
PM7_COSMO_Volue_cubic_ang	614.26
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	2.3170525970619096
OPENEYE_Name	3,4-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methyl-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(c(c3)OC)OC)C)CCc4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OC
InChI	1/C29H31N3O5/c1-32-24(16-8-19-6-12-22(34-2)13-7-19)27(20-9-14-23(35-3)15-10-20)30-29(32)31-28(33)21-11-17-25(36-4)26(18-21)37-5/h6-7,9-15,17-18H,8,16H2,1-5H3,(H,30,31,33)/f/h31H
InChI_3D	1S/C29H31N3O5/c1-32-24(16-8-19-6-12-22(34-2)13-7-19)27(20-9-14-23(35-3)15-10-20)30-29(32)31-28(33)21-11-17-25(36-4)26(18-21)37-5/h6-7,9-15,17-18H,8,16H2,1-5H3,(H,30,31,33)
AuxInfo	1/1/N:23,25,24,26,27,4,5,28,1,2,3,9,10,6,7,29,8,11,14,12,13,16,15,20,17,18,19,22,21,30,32,31,33,35,34,36,37/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3d11;s4d5;s6d7;s9d10;s8;s11d17;s12;d19;;s13;;;;;;s14;s20s28;s19d21;s20s21s23;s21s22;d22;s15s24;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;4.3495,3.7537,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.2996,4.0656,0;-4.8571,1.5165,0;-4.3216,3.1668,0;4.8859,2.1036,0;-.5889,-.8082,0;4.1388,2.7761,0;-3.16,1.8779,0;-1.7727,-2.4331,0;-5.0723,2.4984,0;6.0467,3.3931,0;5.8437,2.4087,0;;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.7663,2.1376,0;7.2017,4.6838,0;7.5379,2.0488,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.4451,3.1385,0;-2.3616,-3.2414,0;-6.0234,2.807,0;6.9968,3.705,0;6.5869,1.7396,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.9779,4.0882,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.4028,4.5548,0;-5.2276,1.1807,0;-4.4243,3.6561,0;4.7806,1.6148,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.499,-3.9527,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;3.3493,1.1554,0;
Duplicates	CHEMBL5196770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196770.sdf