CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111165_p0 (12128)

Formula C₈H₇N₅

MW 173.18

InChIKey VSQGZQQACMAMOX-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

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 0.73

logP 0.68188

PSA 70.29

MR 45.7857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.63131

PM7_Total_Energy_ev -2006.24413

PM7_Electronic_Energy_ev -10739.31913

PM7_Dipole_Debye 4.73333

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 201.93

PM7_COSMO_Volue_cubic_ang 201.59

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.749276251117069

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

SMILES C(#N)c1cn(c(n1)c2ncc[nH]2)C

Canonical_SMILES N#Cc1cn(c(n1)c1ncc[nH]1)C

InChI 1/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,3,1,4,5,6,7,9,10,12,11,13/E:(2,3)(10,11)/F:8,3,2,1,4,5,6,7,9,12,10,11,13/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;d2;;s1d4;;s6;;t1;s2d6;s5d7;s3s6;s4s7s8;s2;s3;s4;s8;s8;s8;s12;/rC:4.1665,3.0198,0;;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;3.0785,-.331,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.5785,-.3303,0;2.5785,-.3318,0;3.0793,-.831,0;.4999,2.0426,0;

Duplicates CHEMBL111165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.sdf

Formula	C₈H₇N₅
MW	173.18
InChIKey	VSQGZQQACMAMOX-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
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	0.73
logP	0.68188
PSA	70.29
MR	45.7857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.63131
PM7_Total_Energy_ev	-2006.24413
PM7_Electronic_Energy_ev	-10739.31913
PM7_Dipole_Debye	4.73333
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	201.93
PM7_COSMO_Volue_cubic_ang	201.59
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.749276251117069
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-1-methyl-imidazole-4-carbonitrile
SMILES	C(#N)c1cn(c(n1)c2ncc[nH]2)C
Canonical_SMILES	N#Cc1cn(c(n1)c1ncc[nH]1)C
InChI	1/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,3,1,4,5,6,7,9,10,12,11,13/E:(2,3)(10,11)/F:8,3,2,1,4,5,6,7,9,12,10,11,13/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;d2;;s1d4;;s6;;t1;s2d6;s5d7;s3s6;s4s7s8;s2;s3;s4;s8;s8;s8;s12;/rC:4.1665,3.0198,0;;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;3.0785,-.331,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.5785,-.3303,0;2.5785,-.3318,0;3.0793,-.831,0;.4999,2.0426,0;
Duplicates	CHEMBL111165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p0.sdf