Package name: 3-Fluorobenzene-1,2-diol

Package ID: 559
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:17
Modified at 2016-09-03 23:05:17

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 23:05:17 | Modified at 2016-09-03 23:05:17 | [download zip]
Type Description Hash (SHA1)
Topology 3FA.itp 207e8c6821aac7d260d8458705de072e735f1c6d
Structure 3FA.pdb 4ddc2bdf120f1e1a170d49bacc56117ac811367b

Compound details
Ligand code 3FA
Molecule identifier BA9A94702F3BBBB0
Displayed name 3-Fluorobenzene-1,2-diol
Canonical IUPAC name 3-fluoranylbenzene-1,2-diol
Formula C6H5FO2
Molecular weight 128.10
Charge 0
Number of atoms 14
SMILES OC1=C(O)C(=CC=C1)F
PubChem CID 67764
CAS RN 363-52-0
Other names 3-Fluorobenzene-1,2-diol • 3-fluoropyrocatechol • 363-52-0 • 3FA • 3-Fluoro-1,2-dihydroxybenzene • 1,2-Benzenediol, 3-fluoro- • 3-Fluoro-1,2-benzenediol • 3-Fluorocatechol • Pyrocatechol, 3-fluoro- • ZINC00164683 • C16472 • c1076 • 344656_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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