CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36623_p0_t0 (11909)

Formula C₇H₆N₂

MW 118.14

InChIKey VSTRESXSGAUGKC-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 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.1843

PSA 24.72

MR 44.609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.51554

PM7_Total_Energy_ev -1310.8498

PM7_Electronic_Energy_ev -6106.31593

PM7_Dipole_Debye 4.5211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 147.28

PM7_COSMO_Volue_cubic_ang 141.51

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -5.847

PM7_Electronigativity_ev 5.847

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 4.212347092163627

OPENEYE_Name 4~{H}-benzimidazole

SMILES C1=CCC2=NC=NC2=C1

Canonical_SMILES C1=CC=C2C(=NC=N2)C1

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

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

AuxInfo 1/0/N:1,3,2,7,4,5,6,8,9/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;;d2;s5;s3s6;d4s5;s4d6;s1;s2;s3;s4;s7;s7;/rC:;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.7858,.5022,0;.5459,1.8961,0;1.1901,1.8961,0;

Duplicates ChEBI36623_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	VSTRESXSGAUGKC-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	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.1843
PSA	24.72
MR	44.609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.51554
PM7_Total_Energy_ev	-1310.8498
PM7_Electronic_Energy_ev	-6106.31593
PM7_Dipole_Debye	4.5211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	147.28
PM7_COSMO_Volue_cubic_ang	141.51
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-5.847
PM7_Electronigativity_ev	5.847
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	4.212347092163627
OPENEYE_Name	4~{H}-benzimidazole
SMILES	C1=CCC2=NC=NC2=C1
Canonical_SMILES	C1=CC=C2C(=NC=N2)C1
InChI	1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2
InChI_3D	1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2
AuxInfo	1/0/N:1,3,2,7,4,5,6,8,9/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;;d2;s5;s3s6;d4s5;s4d6;s1;s2;s3;s4;s7;s7;/rC:;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.7858,.5022,0;.5459,1.8961,0;1.1901,1.8961,0;
Duplicates	ChEBI36623_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p0_t0.sdf