CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111455_p7_t0 (12485)

Formula C₇H₆N₅

MW 160.16

InChIKey PZQZQBWLGBSZTB-AAJMDFSFNA-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 0.17

logP 0.88568

PSA 84.05

MR 41.8471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.44406

PM7_Total_Energy_ev -1863.17585

PM7_Electronic_Energy_ev -9328.24402

PM7_Dipole_Debye 4.6305

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.897

PM7_LUMO_Energy_ev -5.229

PM7_COSMO_Area_square_ang 189.72

PM7_COSMO_Volue_cubic_ang 183.78

PM7_Electron_Affinity_ev 5.229

PM7_Ionization_Energy_ev 13.897

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -9.563

PM7_Electronigativity_ev 9.563

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 10.550411744347024

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

SMILES C(#N)c1c[nH]c([nH+]1)c2c[nH]cn2

Canonical_SMILES N#Cc1c[nH]c([nH]1)c1c[nH]cn1

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/h9-10,12H/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:1,2,3,4,5,6,7,8,11,12,9,10/F:m/rA:18nCCCCCCCNNN+NNHHHHHH/rB:;;;s1d2;d3;s6;t1;d4s6;s5d7;s3s4;s2s7;s2;s3;s4;s11;s12;s10;/rC:-1.2577,1.2606,0;;2.5761,2.2099,0;3.8864,1.2579,0;-.3065,.9519,0;2.2646,1.2597,0;1.3131,.9519,0;-2.2089,1.5692,0;3.0747,.671,0;.5007,1.5426,0;3.5764,2.2133,0;1.0014,0,0;-.2944,-.4041,0;2.2821,2.6143,0;4.3617,1.1028,0;3.8696,2.6183,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates CHEMBL111455_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.sdf

Formula	C₇H₆N₅
MW	160.16
InChIKey	PZQZQBWLGBSZTB-AAJMDFSFNA-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	0.17
logP	0.88568
PSA	84.05
MR	41.8471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.44406
PM7_Total_Energy_ev	-1863.17585
PM7_Electronic_Energy_ev	-9328.24402
PM7_Dipole_Debye	4.6305
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.897
PM7_LUMO_Energy_ev	-5.229
PM7_COSMO_Area_square_ang	189.72
PM7_COSMO_Volue_cubic_ang	183.78
PM7_Electron_Affinity_ev	5.229
PM7_Ionization_Energy_ev	13.897
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-9.563
PM7_Electronigativity_ev	9.563
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	10.550411744347024
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)-1~{H}-imidazol-3-ium-4-carbonitrile
SMILES	C(#N)c1c[nH]c([nH+]1)c2c[nH]cn2
Canonical_SMILES	N#Cc1c[nH]c([nH]1)c1c[nH]cn1
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/h9-10,12H/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:1,2,3,4,5,6,7,8,11,12,9,10/F:m/rA:18nCCCCCCCNNN+NNHHHHHH/rB:;;;s1d2;d3;s6;t1;d4s6;s5d7;s3s4;s2s7;s2;s3;s4;s11;s12;s10;/rC:-1.2577,1.2606,0;;2.5761,2.2099,0;3.8864,1.2579,0;-.3065,.9519,0;2.2646,1.2597,0;1.3131,.9519,0;-2.2089,1.5692,0;3.0747,.671,0;.5007,1.5426,0;3.5764,2.2133,0;1.0014,0,0;-.2944,-.4041,0;2.2821,2.6143,0;4.3617,1.1028,0;3.8696,2.6183,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	CHEMBL111455_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p7_t0.sdf