CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110072_p0_t0 (10859)

Formula C₈H₄N₆

MW 184.16

InChIKey AIISTRZFMKYLQT-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.54316

PSA 104.94

MR 45.5994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.78868

PM7_Total_Energy_ev -2151.23826

PM7_Electronic_Energy_ev -10953.95835

PM7_Dipole_Debye 0.00152

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 206.69

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.5585

PM7_Electronigativity_ev 5.5585

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 3.4425540111420614

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

SMILES C(#N)c1c[nH]c(n1)c2nc(c[nH]2)C#N

Canonical_SMILES N#Cc1nc([nH]c1)c1[nH]cc(n1)C#N

InChI 1/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:18nCCCCCCCCNNNNNNHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s5d7;s6d8;s3s7;s4s8;s3;s4;s13;s14;/rC:-.2824,-1.7601,0;4.473,2.0679,0;;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;5.0619,2.8761,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL110072_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.sdf

Formula	C₈H₄N₆
MW	184.16
InChIKey	AIISTRZFMKYLQT-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.54316
PSA	104.94
MR	45.5994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.78868
PM7_Total_Energy_ev	-2151.23826
PM7_Electronic_Energy_ev	-10953.95835
PM7_Dipole_Debye	0.00152
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	206.69
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.5585
PM7_Electronigativity_ev	5.5585
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	3.4425540111420614
OPENEYE_Name	2-(4-cyano-1~{H}-imidazol-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2nc(c[nH]2)C#N
Canonical_SMILES	N#Cc1nc([nH]c1)c1[nH]cc(n1)C#N
InChI	1/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:18nCCCCCCCCNNNNNNHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s5d7;s6d8;s3s7;s4s8;s3;s4;s13;s14;/rC:-.2824,-1.7601,0;4.473,2.0679,0;;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;5.0619,2.8761,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL110072_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t0.sdf