CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109884 (10658)

Formula C₂₄H₂₅N₃O₄

MW 419.48

InChIKey IJPIGRBQCYRUCV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.7669

PSA 84.66

MR 119.75

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.01472

PM7_Total_Energy_ev -5024.52413

PM7_Electronic_Energy_ev -43199.82797

PM7_Dipole_Debye 6.68247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 434.95

PM7_COSMO_Volue_cubic_ang 505.06

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.452339486579797

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

SMILES c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2C(=O)O

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)Cc1ccccc1

InChI 1/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/t21-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,23,19,24,18,9,12,10,11,14,15,20,13,17,16,25,26,27,29,28,30,31/E:(4,5)(6,7)(29,30)/F:21,22,1,2,3,4,5,6,7,8,23,19,24,18,9,12,10,11,14,15,20,13,17,16,25,26,27,29,30,28,31/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;;s14;s15;s16s19;s12;;s10s17;s11;d9s14;s9s15s24;s17s18s20;d16;d17;s16;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;/rC:-.8597,-5.5174,0;.0071,-5.0187,0;-1.7279,-5.0211,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8625,-3.507,0;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;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;-.8639,-2.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.2423,5.0761,0;-.859,-6.0174,0;.4401,-5.2687,0;-2.1602,-5.2724,0;.4391,-3.7642,0;-2.1634,-3.7678,0;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;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;

Duplicates CHEMBL109884

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.sdf

Formula	C₂₄H₂₅N₃O₄
MW	419.48
InChIKey	IJPIGRBQCYRUCV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.7669
PSA	84.66
MR	119.75
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.01472
PM7_Total_Energy_ev	-5024.52413
PM7_Electronic_Energy_ev	-43199.82797
PM7_Dipole_Debye	6.68247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	434.95
PM7_COSMO_Volue_cubic_ang	505.06
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.452339486579797
OPENEYE_Name	(6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2C(=O)O
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)Cc1ccccc1
InChI	1/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/t21-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,23,19,24,18,9,12,10,11,14,15,20,13,17,16,25,26,27,29,28,30,31/E:(4,5)(6,7)(29,30)/F:21,22,1,2,3,4,5,6,7,8,23,19,24,18,9,12,10,11,14,15,20,13,17,16,25,26,27,29,30,28,31/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;;s14;s15;s16s19;s12;;s10s17;s11;d9s14;s9s15s24;s17s18s20;d16;d17;s16;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;/rC:-.8597,-5.5174,0;.0071,-5.0187,0;-1.7279,-5.0211,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8625,-3.507,0;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;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;-.8639,-2.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.2423,5.0761,0;-.859,-6.0174,0;.4401,-5.2687,0;-2.1602,-5.2724,0;.4391,-3.7642,0;-2.1634,-3.7678,0;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;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;
Duplicates	CHEMBL109884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109884.sdf