Package name: 4-Hydroxybenzoic acid

Package ID: 2205
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:02
Modified at 2016-09-03 23:09:02

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 23:09:02 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PHB-neutral.itp 7ea5f3e969f9d0a132b0e5c533883067ee133882
Structure PHB-neutral.pdb 23897c1dd8b0b4731ff8a46fbfb2096e7ef8769c

Compound details
Ligand code PHB
Molecule identifier 922CAAC8612FF210
Displayed name 4-Hydroxybenzoic acid
Canonical IUPAC name 4-oxidanylbenzoic acid
Formula C7H6O3
Molecular weight 138.12
Charge 0
Number of atoms 16
SMILES OC(=O)C1=CC=C(O)C=C1
PubChem CID 135
CAS RN 99-96-7
Other names 4-Hydroxybenzoic acid • 99-96-7 • 54630_FLUKA • PHB • InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10 • 240141_ALDRICH • ST5210584 • 4-HBA • CHEBI:30763 • W398608_ALDRICH • 4-Carboxyphenol • Benzoic acid, 4-hydroxy • Benzoic acid, 4-hydroxy- • Benzoic acid, p-hydroxy • Benzoic acid, p-hydroxy- • HYDROXYBENZOIC ACID, PARA • NSC4961 • WLN: QVR DQ • p-Hydroxybenzoic acid • p-Salicylic acid • C00156 • AIDS-018038 • AIDS018038 • 4-Hydroxybenzoesaeure • AI3-01003 • Acido p-idrossibenzoico [Italian] • EINECS 202-804-9 • HSDB 7233 • Kyselina 4-hydroxybenzoova [Czech] • NSC 4961 • p-Oxybenzoesaure [German] • NCGC00166040-01 • AE-848/32195059 • H20059_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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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