CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194887 (108076)

Formula C₈H₈N₂

MW 132.16

InChIKey LDZYRENCLPUXAX-BGGKNDAXNA-N

Entry_Date 2023-11-01

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 1.88

logP 1.8713

PSA 28.68

MR 41.0597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.88242

PM7_Total_Energy_ev -1462.47778

PM7_Electronic_Energy_ev -7353.41705

PM7_Dipole_Debye 3.8983

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 167.58

PM7_COSMO_Volue_cubic_ang 162

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 2.4478334471766847

OPENEYE_Name 2-methyl-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)C

Canonical_SMILES Cc1nc2c([nH]1)cccc2

InChI 1/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10/E:(2,3)(4,5)(7,8)(9,10)/F:8,2,1,4,3,7,6,5,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.8483,1.7923,0;

Duplicates ChEBI194887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	LDZYRENCLPUXAX-BGGKNDAXNA-N
Entry_Date	2023-11-01
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	1.88
logP	1.8713
PSA	28.68
MR	41.0597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.88242
PM7_Total_Energy_ev	-1462.47778
PM7_Electronic_Energy_ev	-7353.41705
PM7_Dipole_Debye	3.8983
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	167.58
PM7_COSMO_Volue_cubic_ang	162
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	2.4478334471766847
OPENEYE_Name	2-methyl-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)C
Canonical_SMILES	Cc1nc2c([nH]1)cccc2
InChI	1/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10/E:(2,3)(4,5)(7,8)(9,10)/F:8,2,1,4,3,7,6,5,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.8483,1.7923,0;
Duplicates	ChEBI194887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194887.sdf