CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36641_s0_p0_t0 (11923)

Formula C₇H₆N₂

MW 118.14

InChIKey VRKAZVNMMPXRKG-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 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP -0.1649

PSA 24.72

MR 44.609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.35051

PM7_Total_Energy_ev -1310.64163

PM7_Electronic_Energy_ev -6135.7256

PM7_Dipole_Debye 3.13065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 146.96

PM7_COSMO_Volue_cubic_ang 142.44

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -5.626

PM7_Electronigativity_ev 5.626

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 3.6608693037242657

OPENEYE_Name (3~{a}~{S})-3~{a}~{H}-benzimidazole

SMILES C1=CC2=NC=NC2C=C1

Canonical_SMILES C1=CC2=NC=N[C@H]2C=C1

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

InChI_3D 1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H/t6-/m0/s1

AuxInfo 1/0/N:3,1,4,2,5,7,6,8,9/rA:15cCCCCCCCNNHHHHHH/rB:d1;s1;d3;;s2;s4s6;d5s7;s5d6;s1;s2;s3;s4;s5;s7;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;3.7858,.5022,0;1.7898,1.5029,0;

Duplicates ChEBI36641_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	VRKAZVNMMPXRKG-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	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	-0.1649
PSA	24.72
MR	44.609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.35051
PM7_Total_Energy_ev	-1310.64163
PM7_Electronic_Energy_ev	-6135.7256
PM7_Dipole_Debye	3.13065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	146.96
PM7_COSMO_Volue_cubic_ang	142.44
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-5.626
PM7_Electronigativity_ev	5.626
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	3.6608693037242657
OPENEYE_Name	(3~{a}~{S})-3~{a}~{H}-benzimidazole
SMILES	C1=CC2=NC=NC2C=C1
Canonical_SMILES	C1=CC2=NC=N[C@H]2C=C1
InChI	1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H
InChI_3D	1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H/t6-/m0/s1
AuxInfo	1/0/N:3,1,4,2,5,7,6,8,9/rA:15cCCCCCCCNNHHHHHH/rB:d1;s1;d3;;s2;s4s6;d5s7;s5d6;s1;s2;s3;s4;s5;s7;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;3.7858,.5022,0;1.7898,1.5029,0;
Duplicates	ChEBI36641_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p0_t0.sdf