Package name: 1,2,3,4,5-pentafluoro-6-iodobenzene

Package ID: 1398
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:10
Modified at 2016-09-03 23:07:10

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 23:07:10 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FIB.itp 1e4a1afddce51bbbe5941375f8dc4d62decfb2a0
Structure FIB.pdb 65bac296611f593e2478da4fcfab597dc6667d98

Compound details
Ligand code FIB
Molecule identifier 864B719B371E5A53
Displayed name 1,2,3,4,5-pentafluoro-6-iodobenzene
Canonical IUPAC name 1,2,3,4,5-pentakis(fluoranyl)-6-iodanyl-benzene
Formula C6F5I
Molecular weight 293.96
Charge 0
Number of atoms 12
SMILES C1(=C(C(=C(F)C(=C1F)F)F)F)I
PubChem CID 70008
CAS RN 827-15-6
Other names 1,2,3,4,5-pentafluoro-6-iodobenzene • 1,2,3,4,5-pentafluoro-6-iodo-benzene • 827-15-6 • Benzene, pentafluoroiodo- • Iodopentafluorobenzene • NSC88306 • Pentafluorophenyl iodide • I113 • EINECS 212-565-2 • Pentafluoroiodobenzene • 103136_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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