CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111977 (13094)

Formula C₂₇H₂₄N₄O₃

MW 452.51

InChIKey VMODHRMGBXVUAN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.4343

PSA 88.32

MR 130.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.71229

PM7_Total_Energy_ev -5269.60848

PM7_Electronic_Energy_ev -48802.62485

PM7_Dipole_Debye 5.83696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 446.25

PM7_COSMO_Volue_cubic_ang 543.28

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.9954716981132075

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

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5cccnc5)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1cccnc1

InChI 1/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/f/h33H

InChI_3D 1S/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,24,14,26,23,15,18,16,17,19,20,25,27,22,21,28,29,30,31,33,32,34/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)(33,34)/F:1,2,3,4,5,6,7,12,8,9,10,11,13,24,14,26,23,15,18,16,17,19,20,25,27,22,21,28,29,30,31,33,34,32/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;;d8s9;d10s11;s12d14;;d19;;;s19;s20;s21s24;s18;s16s17s22;d13s14;d15s19;s15s20s26;s22s23s25;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s26;s26;s27;s34;/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;2.9488,3.9097,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.0029,1.262,0;-.8639,-2.507,0;4.6097,3.378,0;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;-.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;2.6131,4.2803,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL111977

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.sdf

Formula	C₂₇H₂₄N₄O₃
MW	452.51
InChIKey	VMODHRMGBXVUAN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.4343
PSA	88.32
MR	130.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.71229
PM7_Total_Energy_ev	-5269.60848
PM7_Electronic_Energy_ev	-48802.62485
PM7_Dipole_Debye	5.83696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	446.25
PM7_COSMO_Volue_cubic_ang	543.28
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.9954716981132075
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-(3-pyridylmethyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5cccnc5)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1cccnc1
InChI	1/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/f/h33H
InChI_3D	1S/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,24,14,26,23,15,18,16,17,19,20,25,27,22,21,28,29,30,31,33,32,34/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)(33,34)/F:1,2,3,4,5,6,7,12,8,9,10,11,13,24,14,26,23,15,18,16,17,19,20,25,27,22,21,28,29,30,31,33,34,32/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;;d8s9;d10s11;s12d14;;d19;;;s19;s20;s21s24;s18;s16s17s22;d13s14;d15s19;s15s20s26;s22s23s25;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s26;s26;s27;s34;/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;2.9488,3.9097,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.0029,1.262,0;-.8639,-2.507,0;4.6097,3.378,0;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;-.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;2.6131,4.2803,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL111977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111977.sdf