CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111253 (12237)

Formula C₂₈H₂₆N₄O₃

MW 466.54

InChIKey DKOFQNXPRMRHCU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.2027

PSA 101.45

MR 137.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.85349

PM7_Total_Energy_ev -5419.87976

PM7_Electronic_Energy_ev -51120.59954

PM7_Dipole_Debye 6.79577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 464.41

PM7_COSMO_Volue_cubic_ang 563.59

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.279921107266436

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

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(cc5)N)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(cc1)N

InChI 1/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/f/h34H

InChI_3D 1S/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,27,24,15,16,17,18,19,20,21,26,28,23,22,32,29,30,31,34,33,35/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)(34,35)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,27,24,15,16,17,18,19,20,21,26,28,23,22,32,29,30,31,34,35,33/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;s16;s17s18s23;d15s20;s15s21s27;s23s24s26;s19;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s28;s32;s32;s35;/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;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;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;;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;-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;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;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;4.7313,5.1801,0;3.9077,5.4477,0;-.1379,2.8798,0;

Duplicates CHEMBL111253

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.sdf

Formula	C₂₈H₂₆N₄O₃
MW	466.54
InChIKey	DKOFQNXPRMRHCU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.2027
PSA	101.45
MR	137.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.85349
PM7_Total_Energy_ev	-5419.87976
PM7_Electronic_Energy_ev	-51120.59954
PM7_Dipole_Debye	6.79577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	464.41
PM7_COSMO_Volue_cubic_ang	563.59
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.279921107266436
OPENEYE_Name	(6~{S})-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(cc5)N)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(cc1)N
InChI	1/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/f/h34H
InChI_3D	1S/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,27,24,15,16,17,18,19,20,21,26,28,23,22,32,29,30,31,34,33,35/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)(34,35)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,27,24,15,16,17,18,19,20,21,26,28,23,22,32,29,30,31,34,35,33/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;s16;s17s18s23;d15s20;s15s21s27;s23s24s26;s19;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s28;s32;s32;s35;/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;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;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;;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;-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;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;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;4.7313,5.1801,0;3.9077,5.4477,0;-.1379,2.8798,0;
Duplicates	CHEMBL111253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111253.sdf