CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03177 (3450)

Formula C₈H₈N₂

MW 132.16

InChIKey RWXZXCZBMQPOBF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

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 1.8713

PSA 28.68

MR 41.0597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.47588

PM7_Total_Energy_ev -1462.44978

PM7_Electronic_Energy_ev -7347.00979

PM7_Dipole_Debye 3.96866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 166.12

PM7_COSMO_Volue_cubic_ang 162.9

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 2.4768357913462644

OPENEYE_Name 6-methyl-1~{H}-benzimidazole

SMILES c1cc2c(cc1C)[nH]cn2

Canonical_SMILES Cc1ccc2c(c1)[nH]cn2

InChI 1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10/F:m/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;2.8483,1.7923,0;

Duplicates DB03177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	RWXZXCZBMQPOBF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
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	1.8713
PSA	28.68
MR	41.0597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.47588
PM7_Total_Energy_ev	-1462.44978
PM7_Electronic_Energy_ev	-7347.00979
PM7_Dipole_Debye	3.96866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	166.12
PM7_COSMO_Volue_cubic_ang	162.9
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	2.4768357913462644
OPENEYE_Name	6-methyl-1~{H}-benzimidazole
SMILES	c1cc2c(cc1C)[nH]cn2
Canonical_SMILES	Cc1ccc2c(c1)[nH]cn2
InChI	1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10/F:m/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;2.8483,1.7923,0;
Duplicates	DB03177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03177.sdf