CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40205_t0 (12870)

Formula C₈H₈N₂

MW 132.16

InChIKey RWXZXCZBMQPOBF-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 1.62

logP 1.8713

PSA 28.68

MR 41.0597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.9274

PM7_Total_Energy_ev -1462.43022

PM7_Electronic_Energy_ev -7346.11559

PM7_Dipole_Debye 3.56395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 165.92

PM7_COSMO_Volue_cubic_ang 162.48

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.5002158395845355

OPENEYE_Name 5-methyl-1~{H}-benzimidazole

SMILES c1cc2c(cc1C)nc[nH]2

Canonical_SMILES Cc1ccc2c(c1)nc[nH]2

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

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:8,1,2,3,4,5,7,6,10,9/F:m/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;s5;d4s6;s4s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8483,.7865,0;

Duplicates ChEBI40205_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	RWXZXCZBMQPOBF-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	1.62
logP	1.8713
PSA	28.68
MR	41.0597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.9274
PM7_Total_Energy_ev	-1462.43022
PM7_Electronic_Energy_ev	-7346.11559
PM7_Dipole_Debye	3.56395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	165.92
PM7_COSMO_Volue_cubic_ang	162.48
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.5002158395845355
OPENEYE_Name	5-methyl-1~{H}-benzimidazole
SMILES	c1cc2c(cc1C)nc[nH]2
Canonical_SMILES	Cc1ccc2c(c1)nc[nH]2
InChI	1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h9H
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:8,1,2,3,4,5,7,6,10,9/F:m/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;s5;d4s6;s4s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8483,.7865,0;
Duplicates	ChEBI40205_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40205_t0.sdf