CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111455_p0_t0 (12483)

Formula C₇H₅N₅

MW 159.15

InChIKey PZQZQBWLGBSZTB-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.67148

PSA 81.15

MR 40.8844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.6622

PM7_Total_Energy_ev -1856.47943

PM7_Electronic_Energy_ev -9088.43315

PM7_Dipole_Debye 7.87723

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 186.54

PM7_COSMO_Volue_cubic_ang 180.31

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.58122726283725

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

SMILES C(#N)c1c[nH]c(n1)c2c[nH]cn2

Canonical_SMILES N#Cc1c[nH]c(n1)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)/f/h9-10H

InChI_3D 1S/C7H5N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4H,(H,9,11)(H,10,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10/F:m/rA:17nCCCCCCCNNNNNHHHHH/rB:;;;s1d2;d3;s6;t1;d4s6;s5d7;s3s4;s2s7;s2;s3;s4;s11;s12;/rC:-.2824,-1.7601,0;;2.8826,1.258,0;4.1929,.306,0;.3065,-.9519,0;2.5711,.3078,0;1.6196,0,0;-.8712,-2.5684,0;3.3812,-.2809,0;1.3079,-.9519,0;3.8829,1.2614,0;.8072,.5907,0;-.4756,.1543,0;2.5886,1.6624,0;4.6682,.1509,0;4.1761,1.6664,0;.8064,1.0907,0;

Duplicates CHEMBL111455_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.sdf

Formula	C₇H₅N₅
MW	159.15
InChIKey	PZQZQBWLGBSZTB-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.67148
PSA	81.15
MR	40.8844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.6622
PM7_Total_Energy_ev	-1856.47943
PM7_Electronic_Energy_ev	-9088.43315
PM7_Dipole_Debye	7.87723
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	186.54
PM7_COSMO_Volue_cubic_ang	180.31
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.58122726283725
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2c[nH]cn2
Canonical_SMILES	N#Cc1c[nH]c(n1)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)/f/h9-10H
InChI_3D	1S/C7H5N5/c8-1-5-2-10-7(12-5)6-3-9-4-11-6/h2-4H,(H,9,11)(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10/F:m/rA:17nCCCCCCCNNNNNHHHHH/rB:;;;s1d2;d3;s6;t1;d4s6;s5d7;s3s4;s2s7;s2;s3;s4;s11;s12;/rC:-.2824,-1.7601,0;;2.8826,1.258,0;4.1929,.306,0;.3065,-.9519,0;2.5711,.3078,0;1.6196,0,0;-.8712,-2.5684,0;3.3812,-.2809,0;1.3079,-.9519,0;3.8829,1.2614,0;.8072,.5907,0;-.4756,.1543,0;2.5886,1.6624,0;4.6682,.1509,0;4.1761,1.6664,0;.8064,1.0907,0;
Duplicates	CHEMBL111455_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111455_p0_t0.sdf