CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107828 (8371)

Formula C₂₈H₂₅N₃O₃

MW 451.52

InChIKey ZWBCMWXJAMFLQL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

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 3.19

logP 4.0393

PSA 75.43

MR 132.779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.41319

PM7_Total_Energy_ev -5219.91377

PM7_Electronic_Energy_ev -48711.80345

PM7_Dipole_Debye 5.69134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 438.07

PM7_COSMO_Volue_cubic_ang 551.5

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.5593602211191335

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

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O

Canonical_SMILES OC(=O)[C@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI 1/C28H25N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h1-15,19,25-26H,16-18H2,(H,33,34)/f/h33H

InChI_3D 1S/C28H25N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h1-15,19,25-26H,16-18H2,(H,33,34)/t25-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,27,24,16,17,18,19,20,21,26,28,23,22,29,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,27,24,16,17,18,19,20,21,26,28,23,22,29,30,31,33,34,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d20;;;s20;s21;s22s25;s17;s18s19s23;d16s20;s16s21s27;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;s34;/rC:3.9332,4.1251,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;4.6045,3.3838,0;2.9544,3.92,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;4.2938,2.4278,0;2.6438,2.964,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;3.3119,2.2131,0;-.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;;3.0029,1.262,0;-.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;4.0877,4.6006,0;-.8579,-6.7674,0;-5.1243,-2.513,0;5.0934,3.4885,0;2.6204,4.2921,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;4.6295,2.0572,0;2.1544,2.8615,0;.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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL107828

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.sdf

Formula	C₂₈H₂₅N₃O₃
MW	451.52
InChIKey	ZWBCMWXJAMFLQL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
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	3.19
logP	4.0393
PSA	75.43
MR	132.779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.41319
PM7_Total_Energy_ev	-5219.91377
PM7_Electronic_Energy_ev	-48711.80345
PM7_Dipole_Debye	5.69134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	438.07
PM7_COSMO_Volue_cubic_ang	551.5
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.5593602211191335
OPENEYE_Name	(6~{R})-1-benzyl-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1
InChI	1/C28H25N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h1-15,19,25-26H,16-18H2,(H,33,34)/f/h33H
InChI_3D	1S/C28H25N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h1-15,19,25-26H,16-18H2,(H,33,34)/t25-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,27,24,16,17,18,19,20,21,26,28,23,22,29,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)(33,34)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,27,24,16,17,18,19,20,21,26,28,23,22,29,30,31,33,34,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d20;;;s20;s21;s22s25;s17;s18s19s23;d16s20;s16s21s27;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;s34;/rC:3.9332,4.1251,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;4.6045,3.3838,0;2.9544,3.92,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;4.2938,2.4278,0;2.6438,2.964,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;3.3119,2.2131,0;-.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;;3.0029,1.262,0;-.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;4.0877,4.6006,0;-.8579,-6.7674,0;-5.1243,-2.513,0;5.0934,3.4885,0;2.6204,4.2921,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;4.6295,2.0572,0;2.1544,2.8615,0;.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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL107828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107828.sdf