CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111455_p0_t1 (12484)

Formula C₇H₆N₅

MW 160.16

InChIKey PZQZQBWLGBSZTB-SRHNTBSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.88568

PSA 84.05

MR 41.8471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.00789

PM7_Total_Energy_ev -1862.62963

PM7_Electronic_Energy_ev -9350.85666

PM7_Dipole_Debye 6.32323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.968

PM7_LUMO_Energy_ev -5.567

PM7_COSMO_Area_square_ang 189.45

PM7_COSMO_Volue_cubic_ang 184.34

PM7_Electron_Affinity_ev 5.567

PM7_Ionization_Energy_ev 13.968

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -9.7675

PM7_Electronigativity_ev 9.7675

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 11.35627380668968

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)-1~{H}-imidazol-3-ium-5-carbonitrile

SMILES C(#N)c1c[nH+]c([nH]1)c2cnc[nH]2

Canonical_SMILES N#Cc1c[nH]c([nH]1)c1cnc[nH]1

InChI 1/C7H5N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4H,(H,9,11)(H,10,12)/p+1/fC7H6N5/h10-12H/q+1

InChI_3D 1S/C7H6N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4,10,12H,(H,9,11)

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,12,10,11/F:m/rA:18nCCCCCCCNNNNN+HHHHHH/rB:;;;s1d3;d2;s6;t1;s2d4;s4s6;s5s7;s3d7;s2;s3;s4;s10;s11;s12;/rC:-3.1591,3.0181,0;;-2.8795,1.2595,0;1.3131,.9519,0;-2.5696,2.2103,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.7486,3.8258,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2154,0;-2.0684,.6723,0;-.2944,-.4041,0;-3.355,1.1048,0;1.7888,1.1058,0;.4999,2.0426,0;-1.2768,2.6209,0;-2.0681,.1723,0;

Duplicates CHEMBL111455_p0_t1;CHEMBL111455_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.sdf

Formula	C₇H₆N₅
MW	160.16
InChIKey	PZQZQBWLGBSZTB-SRHNTBSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.88568
PSA	84.05
MR	41.8471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.00789
PM7_Total_Energy_ev	-1862.62963
PM7_Electronic_Energy_ev	-9350.85666
PM7_Dipole_Debye	6.32323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.968
PM7_LUMO_Energy_ev	-5.567
PM7_COSMO_Area_square_ang	189.45
PM7_COSMO_Volue_cubic_ang	184.34
PM7_Electron_Affinity_ev	5.567
PM7_Ionization_Energy_ev	13.968
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-9.7675
PM7_Electronigativity_ev	9.7675
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	11.35627380668968
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)-1~{H}-imidazol-3-ium-5-carbonitrile
SMILES	C(#N)c1c[nH+]c([nH]1)c2cnc[nH]2
Canonical_SMILES	N#Cc1c[nH]c([nH]1)c1cnc[nH]1
InChI	1/C7H5N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4H,(H,9,11)(H,10,12)/p+1/fC7H6N5/h10-12H/q+1
InChI_3D	1S/C7H6N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4,10,12H,(H,9,11)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,12,10,11/F:m/rA:18nCCCCCCCNNNNN+HHHHHH/rB:;;;s1d3;d2;s6;t1;s2d4;s4s6;s5s7;s3d7;s2;s3;s4;s10;s11;s12;/rC:-3.1591,3.0181,0;;-2.8795,1.2595,0;1.3131,.9519,0;-2.5696,2.2103,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.7486,3.8258,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2154,0;-2.0684,.6723,0;-.2944,-.4041,0;-3.355,1.1048,0;1.7888,1.1058,0;.4999,2.0426,0;-1.2768,2.6209,0;-2.0681,.1723,0;
Duplicates	CHEMBL111455_p0_t1;CHEMBL111455_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t1.sdf