CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110804 (11695)

Formula C₃₁H₃₁N₃O₄

MW 509.6

InChIKey OGQPIZWRZNNTAQ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 4.6103

PSA 84.66

MR 149.044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.04364

PM7_Total_Energy_ev -5964.87941

PM7_Electronic_Energy_ev -59202.97315

PM7_Dipole_Debye 6.20466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 511.46

PM7_COSMO_Volue_cubic_ang 626.83

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 2.426953467561521

OPENEYE_Name (6~{S})-5-(2,2-diphenylacetyl)-1-[(3-ethyl-4-methoxy-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)CC)OC)CC3C(=O)O

Canonical_SMILES CCc1cc(ccc1OC)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C31H31N3O4/c1-3-22-16-21(14-15-28(22)38-2)18-33-20-32-25-19-34(27(31(36)37)17-26(25)33)30(35)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27,29H,3,17-19H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C31H31N3O4/c1-3-22-16-21(14-15-28(22)38-2)18-33-20-32-25-19-34(27(31(36)37)17-26(25)33)30(35)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27,29H,3,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,17,18,15,16,20,21,26,19,31,23,22,32,33,34,36,35,37,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)(36,37)/F:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,17,18,15,16,20,21,26,19,31,23,22,32,33,34,36,37,35,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;;;s18s27;s17;s15s16s23;d14s20;s14s21s30;s23s24s26;d22;d23;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s37;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;1.6087,5.3927,0;5.2204,5.284,0;2.28,4.6515,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;4.2423,5.0761,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;1.9793,5.7284,0;1.2381,5.0571,0;1.273,5.7633,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;2.6506,4.9872,0;1.9094,4.3159,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL110804

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.sdf

Formula	C₃₁H₃₁N₃O₄
MW	509.6
InChIKey	OGQPIZWRZNNTAQ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	4.6103
PSA	84.66
MR	149.044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.04364
PM7_Total_Energy_ev	-5964.87941
PM7_Electronic_Energy_ev	-59202.97315
PM7_Dipole_Debye	6.20466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	511.46
PM7_COSMO_Volue_cubic_ang	626.83
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	2.426953467561521
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[(3-ethyl-4-methoxy-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)CC)OC)CC3C(=O)O
Canonical_SMILES	CCc1cc(ccc1OC)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C31H31N3O4/c1-3-22-16-21(14-15-28(22)38-2)18-33-20-32-25-19-34(27(31(36)37)17-26(25)33)30(35)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27,29H,3,17-19H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C31H31N3O4/c1-3-22-16-21(14-15-28(22)38-2)18-33-20-32-25-19-34(27(31(36)37)17-26(25)33)30(35)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27,29H,3,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,17,18,15,16,20,21,26,19,31,23,22,32,33,34,36,35,37,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)(36,37)/F:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,17,18,15,16,20,21,26,19,31,23,22,32,33,34,36,37,35,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;;;s18s27;s17;s15s16s23;d14s20;s14s21s30;s23s24s26;d22;d23;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s37;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;1.6087,5.3927,0;5.2204,5.284,0;2.28,4.6515,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;4.2423,5.0761,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;1.9793,5.7284,0;1.2381,5.0571,0;1.273,5.7633,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;2.6506,4.9872,0;1.9094,4.3159,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL110804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110804.sdf