CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04130 (4428)

Formula C₈H₈N₂O

MW 148.16

InChIKey ILMHAGCURJPNRZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.5715

PSA 37.91

MR 42.5857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.05643

PM7_Total_Energy_ev -1757.22544

PM7_Electronic_Energy_ev -8858.81702

PM7_Dipole_Debye 4.99557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 176.51

PM7_COSMO_Volue_cubic_ang 173.96

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.4552211221122113

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

SMILES c1cc(cc2c1nc[nH]2)OC

Canonical_SMILES COc1ccc2c(c1)[nH]cn2

InChI 1/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,2,1,3,4,7,5,6,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;;d4s5;s4s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:.868,-.4979,0;;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-1.732,1.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;2.8483,1.7923,0;

Duplicates DB04130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.sdf

Formula	C₈H₈N₂O
MW	148.16
InChIKey	ILMHAGCURJPNRZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.5715
PSA	37.91
MR	42.5857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.05643
PM7_Total_Energy_ev	-1757.22544
PM7_Electronic_Energy_ev	-8858.81702
PM7_Dipole_Debye	4.99557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	176.51
PM7_COSMO_Volue_cubic_ang	173.96
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.4552211221122113
OPENEYE_Name	6-methoxy-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc[nH]2)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]cn2
InChI	1/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,2,1,3,4,7,5,6,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;;d4s5;s4s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:.868,-.4979,0;;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-1.732,1.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;2.8483,1.7923,0;
Duplicates	DB04130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04130.sdf