CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03028 (3307)

Formula C₈H₆N₂O₂

MW 162.15

InChIKey RHXSYTACTOMVLJ-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.2611

PSA 65.98

MR 43.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.49882

PM7_Total_Energy_ev -2025.79381

PM7_Electronic_Energy_ev -9921.89752

PM7_Dipole_Debye 2.79489

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 181.49

PM7_COSMO_Volue_cubic_ang 178.38

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.346

PM7_Electronigativity_ev 5.346

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.439195667870036

OPENEYE_Name 1~{H}-benzimidazole-2-carboxylic acid

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

Canonical_SMILES OC(=O)c1nc2c([nH]1)cccc2

InChI 1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:2,1,4,3,6,5,7,8,10,9,12,11/rA:18nCCCCCCCCNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;d8;s8;s1;s2;s3;s4;s10;s12;/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;4.7858,-.3637,0;4.7857,1.3683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,1.7923,0;5.2857,1.3683,0;

Duplicates DB03028

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.sdf

Formula	C₈H₆N₂O₂
MW	162.15
InChIKey	RHXSYTACTOMVLJ-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.2611
PSA	65.98
MR	43.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.49882
PM7_Total_Energy_ev	-2025.79381
PM7_Electronic_Energy_ev	-9921.89752
PM7_Dipole_Debye	2.79489
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	181.49
PM7_COSMO_Volue_cubic_ang	178.38
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.346
PM7_Electronigativity_ev	5.346
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.439195667870036
OPENEYE_Name	1~{H}-benzimidazole-2-carboxylic acid
SMILES	c1ccc2c(c1)nc([nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1nc2c([nH]1)cccc2
InChI	1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:2,1,4,3,6,5,7,8,10,9,12,11/rA:18nCCCCCCCCNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;d8;s8;s1;s2;s3;s4;s10;s12;/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;4.7858,-.3637,0;4.7857,1.3683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,1.7923,0;5.2857,1.3683,0;
Duplicates	DB03028
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03028.sdf