CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03793 (4081)

Formula C₇H₆O₂

MW 122.12

InChIKey WPYMKLBDIGXBTP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.3848

PSA 37.3

MR 33.4013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.55927

PM7_Total_Energy_ev -1531.40362

PM7_Electronic_Energy_ev -6528.09236

PM7_Dipole_Debye 2.29793

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 151.37

PM7_COSMO_Volue_cubic_ang 145.04

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 3.181712414338429

OPENEYE_Name benzoic acid

SMILES c1ccc(cc1)C(=O)O

Canonical_SMILES OC(=O)c1ccccc1

InChI 1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H

InChI_3D 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;

Duplicates DB03793

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.sdf

Formula	C₇H₆O₂
MW	122.12
InChIKey	WPYMKLBDIGXBTP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.3848
PSA	37.3
MR	33.4013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.55927
PM7_Total_Energy_ev	-1531.40362
PM7_Electronic_Energy_ev	-6528.09236
PM7_Dipole_Debye	2.29793
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	151.37
PM7_COSMO_Volue_cubic_ang	145.04
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	3.181712414338429
OPENEYE_Name	benzoic acid
SMILES	c1ccc(cc1)C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1
InChI	1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H
InChI_3D	1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	DB03793
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03793.sdf