CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109446 (10146)

Formula C₂₉H₂₇N₃O₃

MW 465.55

InChIKey STKVKKUTLLYKNG-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.2337

PSA 75.43

MR 137.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.08801

PM7_Total_Energy_ev -5369.9445

PM7_Electronic_Energy_ev -50944.76096

PM7_Dipole_Debye 5.58047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 465.68

PM7_COSMO_Volue_cubic_ang 573.69

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.3415807818480046

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

SMILES c1ccc(cc1)CCn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2n(CCc3ccccc3)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C29H27N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h1-15,20,26-27H,16-19H2,(H,34,35)/f/h34H

InChI_3D 1S/C29H27N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h1-15,20,26-27H,16-19H2,(H,34,35)/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,28,25,24,16,17,18,19,20,21,26,29,23,22,30,31,32,34,33,35/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)(34,35)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,28,25,24,16,17,18,19,20,21,26,29,23,22,30,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d20;;;s20;s21;s22s25;s17;s27;s18s19s23;d16s20;s16s21s28;s23s24s26;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s35;/rC:4.2423,5.0761,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;4.9135,4.3349,0;3.2635,4.8711,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;4.6029,3.3789,0;2.9528,3.9151,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;3.6209,3.1641,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.3119,2.2131,0;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;4.3968,5.5516,0;-.8579,-6.7674,0;-5.1243,-2.513,0;5.4025,4.4395,0;2.9295,5.2431,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;4.9385,3.0083,0;2.4634,3.8126,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.sdf

Formula	C₂₉H₂₇N₃O₃
MW	465.55
InChIKey	STKVKKUTLLYKNG-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.2337
PSA	75.43
MR	137.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.08801
PM7_Total_Energy_ev	-5369.9445
PM7_Electronic_Energy_ev	-50944.76096
PM7_Dipole_Debye	5.58047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	465.68
PM7_COSMO_Volue_cubic_ang	573.69
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.3415807818480046
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-(2-phenylethyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)CCn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2n(CCc3ccccc3)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C29H27N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h1-15,20,26-27H,16-19H2,(H,34,35)/f/h34H
InChI_3D	1S/C29H27N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h1-15,20,26-27H,16-19H2,(H,34,35)/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,28,25,24,16,17,18,19,20,21,26,29,23,22,30,31,32,34,33,35/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)(34,35)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,28,25,24,16,17,18,19,20,21,26,29,23,22,30,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d20;;;s20;s21;s22s25;s17;s27;s18s19s23;d16s20;s16s21s28;s23s24s26;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s35;/rC:4.2423,5.0761,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;4.9135,4.3349,0;3.2635,4.8711,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;4.6029,3.3789,0;2.9528,3.9151,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;3.6209,3.1641,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.3119,2.2131,0;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;4.3968,5.5516,0;-.8579,-6.7674,0;-5.1243,-2.513,0;5.4025,4.4395,0;2.9295,5.2431,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;4.9385,3.0083,0;2.4634,3.8126,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109446.sdf