Package name: 1-chloro-2,3,4,5,6-pentafluorobenzene

Package ID: 884
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:01
Modified at 2016-09-03 23:06:01

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 23:06:01 | Modified at 2016-09-03 23:06:01 | [download zip]
Type Description Hash (SHA1)
Topology BCF.itp 8dc19bd93889dc13ba180b69cce8739935fd174a
Structure BCF.pdb 4077ae3c2cf54cb5a7ff1f5b1d0a068d26fe1275

Compound details
Ligand code BCF
Molecule identifier D38C5406CE17822C
Displayed name 1-chloro-2,3,4,5,6-pentafluorobenzene
Canonical IUPAC name 1-chloranyl-2,3,4,5,6-pentakis(fluoranyl)benzene
Formula C6ClF5
Molecular weight 202.51
Charge 0
Number of atoms 12
SMILES C1(=C(C(=C(F)C(=C1F)F)F)F)Cl
PubChem CID 9579
CAS RN 344-07-0
Other names 1-chloro-2,3,4,5,6-pentafluorobenzene • 1-chloro-2,3,4,5,6-pentafluoro-benzene • 344-07-0 • Benzene, chloropentafluoro- • CCRIS 2394 • CHLOROPENTAFLUOROBENZENE • Chloroperfluorobenzene • EINECS 206-450-6 • NSC 96886 • Pentafluorochlorobenzene • Pentafluorophenyl chloride • NSC96886 • 25760_FLUKA • 193666_ALDRICH • C112

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

Actions
Documentation
Support

"Your Country Needs YOU" (U.S. Army)