CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110252_p0 (11074)

Formula C₇H₈N₄

MW 148.17

InChIKey SYHSDNRUMJWQDK-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.1082

PSA 57.36

MR 41.1354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.27787

PM7_Total_Energy_ev -1711.72308

PM7_Electronic_Energy_ev -8743.04965

PM7_Dipole_Debye 0.7098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 180

PM7_COSMO_Volue_cubic_ang 174.05

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.2990274517548808

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

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

Canonical_SMILES Cc1c[nH]c(n1)c1ncc[nH]1

InChI 1/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,11,9/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9/rA:19nCCCCCCCNNNNHHHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.7624,3.3142,0;4.5706,2.7254,0;4.461,3.4239,0;.4999,2.0426,0;3.0777,.169,0;

Duplicates CHEMBL110252_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.sdf

Formula	C₇H₈N₄
MW	148.17
InChIKey	SYHSDNRUMJWQDK-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.1082
PSA	57.36
MR	41.1354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.27787
PM7_Total_Energy_ev	-1711.72308
PM7_Electronic_Energy_ev	-8743.04965
PM7_Dipole_Debye	0.7098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	180
PM7_COSMO_Volue_cubic_ang	174.05
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.2990274517548808
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-methyl-1~{H}-imidazole
SMILES	c1c[nH]c(n1)c2nc(c[nH]2)C
Canonical_SMILES	Cc1c[nH]c(n1)c1ncc[nH]1
InChI	1/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,11,9/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9/rA:19nCCCCCCCNNNNHHHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.7624,3.3142,0;4.5706,2.7254,0;4.461,3.4239,0;.4999,2.0426,0;3.0777,.169,0;
Duplicates	CHEMBL110252_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p0.sdf