CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194814 (107999)

Formula C₈H₈N₂O

MW 148.16

InChIKey ITPDIGZAMXKBCF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.0552

PSA 48.91

MR 42.2215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.35167

PM7_Total_Energy_ev -1757.43045

PM7_Electronic_Energy_ev -8786.94774

PM7_Dipole_Debye 3.32489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 176.14

PM7_COSMO_Volue_cubic_ang 173.54

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.5119012855831038

OPENEYE_Name 3~{H}-benzimidazol-5-ylmethanol

SMILES c1cc2c(cc1CO)[nH]cn2

Canonical_SMILES OCc1ccc2c(c1)[nH]cn2

InChI 1/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)/f/h10H

InChI_3D 1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s8;s1;s2;s3;s4;s8;s8;s10;s11;/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;-1.735,2.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;-2.1672,1.7495,0;

Duplicates ChEBI194814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.sdf

Formula	C₈H₈N₂O
MW	148.16
InChIKey	ITPDIGZAMXKBCF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.0552
PSA	48.91
MR	42.2215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.35167
PM7_Total_Energy_ev	-1757.43045
PM7_Electronic_Energy_ev	-8786.94774
PM7_Dipole_Debye	3.32489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	176.14
PM7_COSMO_Volue_cubic_ang	173.54
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.5119012855831038
OPENEYE_Name	3~{H}-benzimidazol-5-ylmethanol
SMILES	c1cc2c(cc1CO)[nH]cn2
Canonical_SMILES	OCc1ccc2c(c1)[nH]cn2
InChI	1/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)/f/h10H
InChI_3D	1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s8;s1;s2;s3;s4;s8;s8;s10;s11;/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;-1.735,2.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;-2.1672,1.7495,0;
Duplicates	ChEBI194814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194814.sdf