CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109662_p0_t0 (10395)

Formula C₈H₇N₅

MW 173.18

InChIKey NIMDJGNDGKKWCB-PZWAIHAUNA-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 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 0.81

logP 0.97988

PSA 81.15

MR 45.8504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.72533

PM7_Total_Energy_ev -2006.55743

PM7_Electronic_Energy_ev -10520.05035

PM7_Dipole_Debye 5.06598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 205.62

PM7_COSMO_Volue_cubic_ang 200.15

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.8126215731998636

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

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

Canonical_SMILES Cc1c[nH]c(n1)c1nc(c[nH]1)C#N

InChI 1/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)/f/h10-11H

InChI_3D 1S/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)

AuxInfo 1/1/N:8,1,3,2,5,4,7,6,9,13,12,11,10/F:m/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s4d6;s5d7;s2s6;s3s7;s2;s3;s8;s8;s8;s12;s13;/rC:-.2824,-1.7601,0;;3.8839,1.2562,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;5.1435,-.0051,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3812,-.2813,0;.8072,.5907,0;2.8836,1.2623,0;-.4756,.1543,0;4.179,1.6599,0;4.9884,-.4804,0;5.2987,.4702,0;5.6189,-.1603,0;.8064,1.0907,0;2.5914,1.6681,0;

Duplicates CHEMBL109662_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.sdf

Formula	C₈H₇N₅
MW	173.18
InChIKey	NIMDJGNDGKKWCB-PZWAIHAUNA-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	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	0.81
logP	0.97988
PSA	81.15
MR	45.8504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.72533
PM7_Total_Energy_ev	-2006.55743
PM7_Electronic_Energy_ev	-10520.05035
PM7_Dipole_Debye	5.06598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	205.62
PM7_COSMO_Volue_cubic_ang	200.15
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.8126215731998636
OPENEYE_Name	2-(4-methyl-1~{H}-imidazol-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2nc(c[nH]2)C
Canonical_SMILES	Cc1c[nH]c(n1)c1nc(c[nH]1)C#N
InChI	1/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)/f/h10-11H
InChI_3D	1S/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)
AuxInfo	1/1/N:8,1,3,2,5,4,7,6,9,13,12,11,10/F:m/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s4d6;s5d7;s2s6;s3s7;s2;s3;s8;s8;s8;s12;s13;/rC:-.2824,-1.7601,0;;3.8839,1.2562,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;5.1435,-.0051,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3812,-.2813,0;.8072,.5907,0;2.8836,1.2623,0;-.4756,.1543,0;4.179,1.6599,0;4.9884,-.4804,0;5.2987,.4702,0;5.6189,-.1603,0;.8064,1.0907,0;2.5914,1.6681,0;
Duplicates	CHEMBL109662_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t0.sdf