CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109832 (10590)

Formula C₃₁H₃₁N₅O₄

MW 537.62

InChIKey IRCOXRKHLWAZNH-NUUPLEEFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 4.5629

PSA 116.56

MR 155.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.31089

PM7_Total_Energy_ev -6337.86267

PM7_Electronic_Energy_ev -62981.80795

PM7_Dipole_Debye 7.45221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 536.62

PM7_COSMO_Volue_cubic_ang 644.99

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.5047809479981593

OPENEYE_Name (6~{S})-5-(2,2-diphenylacetyl)-1-[[3-methyl-4-(methylcarbamoylamino)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)NC(=O)NC)CC3C(=O)O

Canonical_SMILES CNC(=O)Nc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C31H31N5O4/c1-20-15-21(13-14-24(20)34-31(40)32-2)17-35-19-33-25-18-36(27(30(38)39)16-26(25)35)29(37)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,19,27-28H,16-18H2,1-2H3,(H,38,39)(H2,32,34,40)/f/h32,34,38H

InChI_3D 1S/C31H31N5O4/c1-20-15-21(13-14-24(20)34-31(40)32-2)17-35-19-33-25-18-36(27(30(38)39)16-26(25)35)29(37)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,19,27-28H,16-18H2,1-2H3,(H,38,39)(H2,32,34,40)/t27-/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,26,30,25,14,18,17,15,16,19,20,21,27,31,23,22,24,36,32,35,33,34,38,37,40,39/E:(3,4)(5,6,7,8)(9,10,11,12)(22,23)(38,39)/F:28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,26,30,25,14,18,17,15,16,19,20,21,27,31,23,22,24,36,32,35,33,34,38,40,37,39/E:(3,4)(5,6,7,8)(9,10,11,12)(22,23)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;;s20;s21;s22s26;s18;;s17;s15s16s23;d14s20;s14s21s30;s23s25s27;s19s24;s24s29;d22;d23;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;s40;/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;5.2204,5.284,0;.868,-1.5037,0;.868,.5079,0;;2.28,4.6515,0;6.5076,6.4429,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;5.5295,6.235,0;-1.5904,1.812,0;-1.732,-1.0082,0;5.8895,4.5408,0;.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;.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;2.6506,4.9872,0;1.9094,4.3159,0;1.9443,5.0221,0;6.4037,6.932,0;6.6116,5.9538,0;6.9967,6.5469,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;3.9077,5.4477,0;5.1949,6.6066,0;-.1379,2.8798,0;

Duplicates CHEMBL109832

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.sdf

Formula	C₃₁H₃₁N₅O₄
MW	537.62
InChIKey	IRCOXRKHLWAZNH-NUUPLEEFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	4.5629
PSA	116.56
MR	155.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.31089
PM7_Total_Energy_ev	-6337.86267
PM7_Electronic_Energy_ev	-62981.80795
PM7_Dipole_Debye	7.45221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	536.62
PM7_COSMO_Volue_cubic_ang	644.99
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.5047809479981593
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[[3-methyl-4-(methylcarbamoylamino)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)NC(=O)NC)CC3C(=O)O
Canonical_SMILES	CNC(=O)Nc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C31H31N5O4/c1-20-15-21(13-14-24(20)34-31(40)32-2)17-35-19-33-25-18-36(27(30(38)39)16-26(25)35)29(37)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,19,27-28H,16-18H2,1-2H3,(H,38,39)(H2,32,34,40)/f/h32,34,38H
InChI_3D	1S/C31H31N5O4/c1-20-15-21(13-14-24(20)34-31(40)32-2)17-35-19-33-25-18-36(27(30(38)39)16-26(25)35)29(37)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,19,27-28H,16-18H2,1-2H3,(H,38,39)(H2,32,34,40)/t27-/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,26,30,25,14,18,17,15,16,19,20,21,27,31,23,22,24,36,32,35,33,34,38,37,40,39/E:(3,4)(5,6,7,8)(9,10,11,12)(22,23)(38,39)/F:28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,26,30,25,14,18,17,15,16,19,20,21,27,31,23,22,24,36,32,35,33,34,38,40,37,39/E:(3,4)(5,6,7,8)(9,10,11,12)(22,23)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;;s20;s21;s22s26;s18;;s17;s15s16s23;d14s20;s14s21s30;s23s25s27;s19s24;s24s29;d22;d23;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;s40;/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;5.2204,5.284,0;.868,-1.5037,0;.868,.5079,0;;2.28,4.6515,0;6.5076,6.4429,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;5.5295,6.235,0;-1.5904,1.812,0;-1.732,-1.0082,0;5.8895,4.5408,0;.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;.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;2.6506,4.9872,0;1.9094,4.3159,0;1.9443,5.0221,0;6.4037,6.932,0;6.6116,5.9538,0;6.9967,6.5469,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;3.9077,5.4477,0;5.1949,6.6066,0;-.1379,2.8798,0;
Duplicates	CHEMBL109832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109832.sdf