CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111551 (12596)

Formula C₃₁H₃₁N₃O₄

MW 509.6

InChIKey HESIIZMWXKAOSN-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

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 3.83

logP 4.5304

PSA 84.66

MR 148.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.32857

PM7_Total_Energy_ev -5964.47613

PM7_Electronic_Energy_ev -62410.24882

PM7_Dipole_Debye 10.35837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 462.53

PM7_COSMO_Volue_cubic_ang 627.21

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.4128669922762382

OPENEYE_Name (6~{S})-5-(2,2-diphenylpropanoyl)-1-[(4-methoxy-3-methyl-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)C)OC)CC3C(=O)O)C

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)(c1ccccc1)C

InChI 1/C31H31N3O4/c1-21-16-22(14-15-28(21)38-3)18-33-20-32-25-19-34(27(29(35)36)17-26(25)33)30(37)31(2,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27H,17-19H2,1-3H3,(H,35,36)/f/h35H

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

AuxInfo 1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,18,17,15,16,20,21,26,19,22,23,31,32,33,34,35,37,36,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)(35,36)/F:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,18,17,15,16,20,21,26,19,22,23,31,32,33,34,37,35,36,38/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;s18;;;s17;s15s16s23s28;d14s20;s14s21s30;s23s24s26;d22;d23;s22;s19s29;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;s29;s30;s30;s37;/rC:-1.5076,-6.6433,0;-5.2733,-2.8882,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;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;-1.5143,-1.8829,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;-.5129,-2.8815,0;5.2204,5.284,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.0349,2.4107,0;-2.381,-1.3841,0;-1.5904,1.812,0;4.2423,5.0761,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;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;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-.5122,-3.3815,0;-.5136,-2.3815,0;-.0129,-2.8808,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;

Duplicates CHEMBL111551

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.sdf

Formula	C₃₁H₃₁N₃O₄
MW	509.6
InChIKey	HESIIZMWXKAOSN-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
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	3.83
logP	4.5304
PSA	84.66
MR	148.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.32857
PM7_Total_Energy_ev	-5964.47613
PM7_Electronic_Energy_ev	-62410.24882
PM7_Dipole_Debye	10.35837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	462.53
PM7_COSMO_Volue_cubic_ang	627.21
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.4128669922762382
OPENEYE_Name	(6~{S})-5-(2,2-diphenylpropanoyl)-1-[(4-methoxy-3-methyl-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)C)OC)CC3C(=O)O)C
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)(c1ccccc1)C
InChI	1/C31H31N3O4/c1-21-16-22(14-15-28(21)38-3)18-33-20-32-25-19-34(27(29(35)36)17-26(25)33)30(37)31(2,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27H,17-19H2,1-3H3,(H,35,36)/f/h35H
InChI_3D	1S/C31H31N3O4/c1-21-16-22(14-15-28(21)38-3)18-33-20-32-25-19-34(27(29(35)36)17-26(25)33)30(37)31(2,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,27H,17-19H2,1-3H3,(H,35,36)/t27-/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,18,17,15,16,20,21,26,19,22,23,31,32,33,34,35,37,36,38/E:(4,5)(6,7,8,9)(10,11,12,13)(23,24)(35,36)/F:27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,25,30,24,14,18,17,15,16,20,21,26,19,22,23,31,32,33,34,37,35,36,38/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;s18;;;s17;s15s16s23s28;d14s20;s14s21s30;s23s24s26;d22;d23;s22;s19s29;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;s29;s30;s30;s37;/rC:-1.5076,-6.6433,0;-5.2733,-2.8882,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;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;-1.5143,-1.8829,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;-.5129,-2.8815,0;5.2204,5.284,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.0349,2.4107,0;-2.381,-1.3841,0;-1.5904,1.812,0;4.2423,5.0761,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;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;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-.5122,-3.3815,0;-.5136,-2.3815,0;-.0129,-2.8808,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;
Duplicates	CHEMBL111551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111551.sdf