CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112233_p7 (13398)

Formula C₆H₆ClN₄

MW 169.59

InChIKey ICJOSBMDVYFAKO-PWCARRSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.6674

PSA 60.26

MR 42.1421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.17001

PM7_Total_Energy_ev -1821.39658

PM7_Electronic_Energy_ev -8885.01174

PM7_Dipole_Debye 2.17531

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.532

PM7_LUMO_Energy_ev -5.263

PM7_COSMO_Area_square_ang 184.65

PM7_COSMO_Volue_cubic_ang 179.34

PM7_Electron_Affinity_ev 5.263

PM7_Ionization_Energy_ev 13.532

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -9.3975

PM7_Electronigativity_ev 9.3975

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 10.680010430523643

OPENEYE_Name 4-chloro-2-(1~{H}-imidazol-2-yl)-1~{H}-imidazol-3-ium

SMILES c1c[nH]c(n1)c2[nH+]c(c[nH]2)Cl

Canonical_SMILES Clc1c[nH]c([nH]1)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)/p+1/fC6H6ClN4/h8,10-11H/q+1

InChI_3D 1S/C6H6ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3,10-11H,(H,8,9)

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:17nCCCCCCNN+NNClHHHHHH/rB:d1;;d3;;s5;s1d5;s4d6;s2s5;s3s6;s4;s1;s2;s3;s9;s10;s8;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;4.8353,.951,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL112233_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.sdf

Formula	C₆H₆ClN₄
MW	169.59
InChIKey	ICJOSBMDVYFAKO-PWCARRSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.6674
PSA	60.26
MR	42.1421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.17001
PM7_Total_Energy_ev	-1821.39658
PM7_Electronic_Energy_ev	-8885.01174
PM7_Dipole_Debye	2.17531
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.532
PM7_LUMO_Energy_ev	-5.263
PM7_COSMO_Area_square_ang	184.65
PM7_COSMO_Volue_cubic_ang	179.34
PM7_Electron_Affinity_ev	5.263
PM7_Ionization_Energy_ev	13.532
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-9.3975
PM7_Electronigativity_ev	9.3975
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	10.680010430523643
OPENEYE_Name	4-chloro-2-(1~{H}-imidazol-2-yl)-1~{H}-imidazol-3-ium
SMILES	c1c[nH]c(n1)c2[nH+]c(c[nH]2)Cl
Canonical_SMILES	Clc1c[nH]c([nH]1)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)/p+1/fC6H6ClN4/h8,10-11H/q+1
InChI_3D	1S/C6H6ClN4/c7-4-3-10-6(11-4)5-8-1-2-9-5/h1-3,10-11H,(H,8,9)
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:17nCCCCCCNN+NNClHHHHHH/rB:d1;;d3;;s5;s1d5;s4d6;s2s5;s3s6;s4;s1;s2;s3;s9;s10;s8;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;4.8353,.951,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL112233_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112233_p7.sdf