CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03254 (3535)

Formula C₉H₈N₂

MW 144.18

InChIKey XHLKOHSAWQPOFO-WXRBYKJCNA-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 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.0767

PSA 28.68

MR 44.0237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.51195

PM7_Total_Energy_ev -1584.96845

PM7_Electronic_Energy_ev -8119.17583

PM7_Dipole_Debye 4.33573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 179.08

PM7_COSMO_Volue_cubic_ang 178.19

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.6111017027151404

OPENEYE_Name 5-phenyl-1~{H}-imidazole

SMILES c1ccc(cc1)c2cnc[nH]2

Canonical_SMILES c1ccc(cc1)c1cnc[nH]1

InChI 1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)/f/h11H

InChI_3D 1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6d7;s7s9;s1;s2;s3;s4;s5;s6;s7;s11;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;

Duplicates DB03254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	XHLKOHSAWQPOFO-WXRBYKJCNA-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	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.0767
PSA	28.68
MR	44.0237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.51195
PM7_Total_Energy_ev	-1584.96845
PM7_Electronic_Energy_ev	-8119.17583
PM7_Dipole_Debye	4.33573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	179.08
PM7_COSMO_Volue_cubic_ang	178.19
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.6111017027151404
OPENEYE_Name	5-phenyl-1~{H}-imidazole
SMILES	c1ccc(cc1)c2cnc[nH]2
Canonical_SMILES	c1ccc(cc1)c1cnc[nH]1
InChI	1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)/f/h11H
InChI_3D	1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6d7;s7s9;s1;s2;s3;s4;s5;s6;s7;s11;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;
Duplicates	DB03254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03254.sdf