Package name: 3-FLUORO-4-HYDROXYBENZOIC ACID

Package ID: 1394
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:09
Modified at 2016-09-03 23:07:09

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:09 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FHB-neutral.itp 15d4a2b4568e51c0f4e84729b2319123cf02f833
Structure FHB-neutral.pdb 5db286267ad49edbf10292abcadd62d75e705638

Compound details

Ligand code FHB
Molecule identifier A29C84FAF6B59CA3
Displayed name 3-FLUORO-4-HYDROXYBENZOIC ACID
Canonical IUPAC name 3-fluoranyl-4-oxidanyl-benzoic acid
Formula C7H5FO3
Molecular weight 156.11
Charge 0
Number of atoms 16
SMILES OC(=O)C1=CC(=C(O)C=C1)F
PubChem CID 160456
CAS RN 350-29-8
Other names 3-FLUORO-4-HYDROXYBENZOIC ACID • 3-fluoro-4-hydroxy-benzoic acid • FHB • 3-Fluoro-4-hydroxybenzoate • Benzoic acid, 3-fluoro-4-hydroxy- • Oprea1_411304 • STK082814 • 544809_ALDRICH

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)