CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36639 (11922)

Formula C₇H₆N₂

MW 118.14

InChIKey NLMVLMCSXDIGSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP -1.2319

PSA 24.72

MR 40.213

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.05724

PM7_Total_Energy_ev -1311.04443

PM7_Electronic_Energy_ev -6076.86445

PM7_Dipole_Debye 2.252

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 148.44

PM7_COSMO_Volue_cubic_ang 142.35

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 3.8513278108268887

OPENEYE_Name 2~{H}-benzimidazole

SMILES c1ccc2=NCN=c2c1

Canonical_SMILES c1ccc2=NCN=c2c1

InChI 1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

InChI_3D 1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)(6,7)(8,9)/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI36639

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	NLMVLMCSXDIGSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	-1.2319
PSA	24.72
MR	40.213
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.05724
PM7_Total_Energy_ev	-1311.04443
PM7_Electronic_Energy_ev	-6076.86445
PM7_Dipole_Debye	2.252
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	148.44
PM7_COSMO_Volue_cubic_ang	142.35
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	3.8513278108268887
OPENEYE_Name	2~{H}-benzimidazole
SMILES	c1ccc2=NCN=c2c1
Canonical_SMILES	c1ccc2=NCN=c2c1
InChI	1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChI_3D	1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)(6,7)(8,9)/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI36639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36639.sdf