CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109798_p0 (10556)

Formula C₁₄H₁₁N₅

MW 249.27

InChIKey CAXCVPDDYMIABT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.19318

PSA 70.29

MR 70.2727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.52305

PM7_Total_Energy_ev -2796.86314

PM7_Electronic_Energy_ev -18820.42275

PM7_Dipole_Debye 4.14665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 270.86

PM7_COSMO_Volue_cubic_ang 296.99

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 2.7251284344510487

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

SMILES C(#N)c1c[nH]c(n1)c2nccn2Cc3ccccc3

Canonical_SMILES N#Cc1c[nH]c(n1)c1nccn1Cc1ccccc1

InChI 1/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,14,11,10,13,12,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1d9;d5s6;;s12;s11;t1;s7d12;s10d13;s9s13;s8s12s14;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s18;/rC:4.1665,3.0198,0;.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;3.077,.669,0;.5007,1.5426,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.9992,2.5434,0;-.0008,2.5418,0;3.0777,.169,0;

Duplicates CHEMBL109798_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.sdf

Formula	C₁₄H₁₁N₅
MW	249.27
InChIKey	CAXCVPDDYMIABT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.19318
PSA	70.29
MR	70.2727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.52305
PM7_Total_Energy_ev	-2796.86314
PM7_Electronic_Energy_ev	-18820.42275
PM7_Dipole_Debye	4.14665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	270.86
PM7_COSMO_Volue_cubic_ang	296.99
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	2.7251284344510487
OPENEYE_Name	2-(1-benzylimidazol-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2nccn2Cc3ccccc3
Canonical_SMILES	N#Cc1c[nH]c(n1)c1nccn1Cc1ccccc1
InChI	1/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,14,11,10,13,12,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1d9;d5s6;;s12;s11;t1;s7d12;s10d13;s9s13;s8s12s14;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s18;/rC:4.1665,3.0198,0;.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;4.7554,3.828,0;1.0014,0,0;2.5763,2.2116,0;3.077,.669,0;.5007,1.5426,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.9992,2.5434,0;-.0008,2.5418,0;3.0777,.169,0;
Duplicates	CHEMBL109798_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p0.sdf