CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110853_p0_t0 (11749)

Formula C₁₃H₉N₅

MW 235.25

InChIKey FXWGSHUOBJORNK-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

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 2.38

logP 2.33848

PSA 81.15

MR 66.3204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.00028

PM7_Total_Energy_ev -2647.18629

PM7_Electronic_Energy_ev -16145.28851

PM7_Dipole_Debye 4.42542

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 264.86

PM7_COSMO_Volue_cubic_ang 272.8

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.8152087346890236

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

SMILES C(#N)c1c[nH]c(n1)c2nc(c[nH]2)c3ccccc3

Canonical_SMILES N#Cc1c[nH]c(n1)c1[nH]cc(n1)c1ccccc1

InChI 1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,17,18,15,16/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s9d12;s11d13;s7s12;s8s13;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:-.2824,-1.7601,0;5.6569,3.6928,0;6.0651,2.7798,0;4.6628,3.8015,0;5.4731,1.9674,0;4.0708,2.9891,0;;4.1907,.3078,0;.3065,-.9519,0;4.473,2.0679,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;5.9513,4.0969,0;6.5623,2.7276,0;4.4607,4.2588,0;5.6772,1.511,0;3.5738,3.0435,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL110853_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.sdf

Formula	C₁₃H₉N₅
MW	235.25
InChIKey	FXWGSHUOBJORNK-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
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	2.38
logP	2.33848
PSA	81.15
MR	66.3204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.00028
PM7_Total_Energy_ev	-2647.18629
PM7_Electronic_Energy_ev	-16145.28851
PM7_Dipole_Debye	4.42542
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	264.86
PM7_COSMO_Volue_cubic_ang	272.8
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.8152087346890236
OPENEYE_Name	2-(4-phenyl-1~{H}-imidazol-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2nc(c[nH]2)c3ccccc3
Canonical_SMILES	N#Cc1c[nH]c(n1)c1[nH]cc(n1)c1ccccc1
InChI	1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,17,18,15,16/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s9d12;s11d13;s7s12;s8s13;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:-.2824,-1.7601,0;5.6569,3.6928,0;6.0651,2.7798,0;4.6628,3.8015,0;5.4731,1.9674,0;4.0708,2.9891,0;;4.1907,.3078,0;.3065,-.9519,0;4.473,2.0679,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;5.9513,4.0969,0;6.5623,2.7276,0;4.4607,4.2588,0;5.6772,1.511,0;3.5738,3.0435,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL110853_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t0.sdf