CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109394_p0 (10085)

Formula C₈H₆ClN₅

MW 207.62

InChIKey ZUWHHMZBEIEFGR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.33528

PSA 70.29

MR 50.7957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.61742

PM7_Total_Energy_ev -2259.56416

PM7_Electronic_Energy_ev -12196.06756

PM7_Dipole_Debye 3.42756

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 219.03

PM7_COSMO_Volue_cubic_ang 222.44

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 3.0019307099115444

OPENEYE_Name 2-(5-chloro-1-methyl-imidazol-2-yl)-1~{H}-imidazole-4-carbonitrile

SMILES C(#N)c1c[nH]c(n1)c2ncc(n2C)Cl

Canonical_SMILES Cn1c(ncc1Cl)c1nc(c[nH]1)C#N

InChI 1/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)

AuxInfo 1/1/N:8,1,3,2,4,5,7,6,14,9,12,10,11,13/F:m/rA:20nCCCCCCCCNNNNNClHHHHHH/rB:;;s1d3;d2;;s6;;t1;s2d6;s4d7;s3s7;s5s6s8;s5;s2;s3;s8;s8;s8;s12;/rC:4.1665,3.0198,0;;3.8842,1.2597,0;3.5777,2.2116,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;3.077,.669,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;4.3598,1.1053,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;3.0777,.169,0;

Duplicates CHEMBL109394_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.sdf

Formula	C₈H₆ClN₅
MW	207.62
InChIKey	ZUWHHMZBEIEFGR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.33528
PSA	70.29
MR	50.7957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.61742
PM7_Total_Energy_ev	-2259.56416
PM7_Electronic_Energy_ev	-12196.06756
PM7_Dipole_Debye	3.42756
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	219.03
PM7_COSMO_Volue_cubic_ang	222.44
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	3.0019307099115444
OPENEYE_Name	2-(5-chloro-1-methyl-imidazol-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2ncc(n2C)Cl
Canonical_SMILES	Cn1c(ncc1Cl)c1nc(c[nH]1)C#N
InChI	1/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)
AuxInfo	1/1/N:8,1,3,2,4,5,7,6,14,9,12,10,11,13/F:m/rA:20nCCCCCCCCNNNNNClHHHHHH/rB:;;s1d3;d2;;s6;;t1;s2d6;s4d7;s3s7;s5s6s8;s5;s2;s3;s8;s8;s8;s12;/rC:4.1665,3.0198,0;;3.8842,1.2597,0;3.5777,2.2116,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;3.077,.669,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;4.3598,1.1053,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;3.0777,.169,0;
Duplicates	CHEMBL109394_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p0.sdf