CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112233_p0 (13397)

Formula C₆H₅ClN₄

MW 168.59

InChIKey ICJOSBMDVYFAKO-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.4532

PSA 57.36

MR 41.1794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.02462

PM7_Total_Energy_ev -1814.93111

PM7_Electronic_Energy_ev -8689.5319

PM7_Dipole_Debye 1.72917

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 180.72

PM7_COSMO_Volue_cubic_ang 175.52

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.6571665253758336

OPENEYE_Name 4-chloro-2-(1~{H}-imidazol-2-yl)-1~{H}-imidazole

SMILES c1c[nH]c(n1)c2nc(c[nH]2)Cl

Canonical_SMILES Clc1c[nH]c(n1)c1ncc[nH]1

InChI 1/C6H5ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3H,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H5ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3H,(H,8,9)(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,9,10,8/E:(1,2)(8,9)/F:2,1,3,4,5,6,11,9,7,10,8/rA:16nCCCCCCNNNNClHHHHH/rB:d1;;d3;;s5;s1d5;s4d6;s2s5;s3s6;s4;s1;s2;s3;s9;s10;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;4.1665,3.0198,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;

Duplicates CHEMBL112233_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.sdf

Formula	C₆H₅ClN₄
MW	168.59
InChIKey	ICJOSBMDVYFAKO-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.4532
PSA	57.36
MR	41.1794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.02462
PM7_Total_Energy_ev	-1814.93111
PM7_Electronic_Energy_ev	-8689.5319
PM7_Dipole_Debye	1.72917
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	180.72
PM7_COSMO_Volue_cubic_ang	175.52
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.6571665253758336
OPENEYE_Name	4-chloro-2-(1~{H}-imidazol-2-yl)-1~{H}-imidazole
SMILES	c1c[nH]c(n1)c2nc(c[nH]2)Cl
Canonical_SMILES	Clc1c[nH]c(n1)c1ncc[nH]1
InChI	1/C6H5ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3H,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H5ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3H,(H,8,9)(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,9,10,8/E:(1,2)(8,9)/F:2,1,3,4,5,6,11,9,7,10,8/rA:16nCCCCCCNNNNClHHHHH/rB:d1;;d3;;s5;s1d5;s4d6;s2s5;s3s6;s4;s1;s2;s3;s9;s10;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;4.1665,3.0198,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;
Duplicates	CHEMBL112233_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p0.sdf