CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186960 (2528843)

Formula C₁₅H₁₂ClN₃O

MW 285.73

InChIKey YVWCSKRSJPBFSA-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.6929

PSA 60.91

MR 79.5359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.08995

PM7_Total_Energy_ev -3124.6396

PM7_Electronic_Energy_ev -20518.63958

PM7_Dipole_Debye 3.60457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 296.51

PM7_COSMO_Volue_cubic_ang 321.09

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.219146345153092

OPENEYE_Name 2-(4-chlorophenyl)-1-methyl-benzimidazole-5-carboxamide

SMILES c1cc(ccc1c2nc3cc(ccc3n2C)C(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1C)ccc(c2)C(=O)N

InChI 1/C15H12ClN3O/c1-19-13-7-4-10(14(17)20)8-12(13)18-15(19)9-2-5-11(16)6-3-9/h2-8H,1H3,(H2,17,20)/f/h17H2

InChI_3D 1S/C15H12ClN3O/c1-19-13-7-4-10(14(17)20)8-12(13)18-15(19)9-2-5-11(16)6-3-9/h2-8H,1H3,(H2,17,20)

AuxInfo 1/1/N:15,1,2,3,5,6,4,7,8,9,12,10,11,14,13,20,18,16,17,19/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s7;s4d10;s5d6;s8;s9;;s10d13;s11s13s15;s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4337,.2487,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;

Duplicates CHEMBL5186960

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.sdf

Formula	C₁₅H₁₂ClN₃O
MW	285.73
InChIKey	YVWCSKRSJPBFSA-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.6929
PSA	60.91
MR	79.5359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.08995
PM7_Total_Energy_ev	-3124.6396
PM7_Electronic_Energy_ev	-20518.63958
PM7_Dipole_Debye	3.60457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	296.51
PM7_COSMO_Volue_cubic_ang	321.09
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.219146345153092
OPENEYE_Name	2-(4-chlorophenyl)-1-methyl-benzimidazole-5-carboxamide
SMILES	c1cc(ccc1c2nc3cc(ccc3n2C)C(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1C)ccc(c2)C(=O)N
InChI	1/C15H12ClN3O/c1-19-13-7-4-10(14(17)20)8-12(13)18-15(19)9-2-5-11(16)6-3-9/h2-8H,1H3,(H2,17,20)/f/h17H2
InChI_3D	1S/C15H12ClN3O/c1-19-13-7-4-10(14(17)20)8-12(13)18-15(19)9-2-5-11(16)6-3-9/h2-8H,1H3,(H2,17,20)
AuxInfo	1/1/N:15,1,2,3,5,6,4,7,8,9,12,10,11,14,13,20,18,16,17,19/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s7;s4d10;s5d6;s8;s9;;s10d13;s11s13s15;s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4337,.2487,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;
Duplicates	CHEMBL5186960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186960.sdf