Package name: 2,4,5-Trichlorophenol

Package ID: 2451
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:38
Modified at 2016-09-03 23:09:38

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 23:09:38 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TC7.itp 36fd47d447f8d112fbd8761c8839489f5ac65904
Structure TC7.pdb d4c5dcf57df4834402fc19fcb764f202c8e3a162

Compound details
Ligand code TC7
Molecule identifier 27A56F6A97B317FC
Displayed name 2,4,5-Trichlorophenol
Canonical IUPAC name 2,4,5-tris(chloranyl)phenol
Formula C6H3Cl3O
Molecular weight 197.45
Charge 0
Number of atoms 13
SMILES OC1=C(C=C(C(=C1)Cl)Cl)Cl
PubChem CID 7271
CAS RN 95-95-4
Other names 2,4,5-Trichlorophenol • 95-95-4 • 77001-45-7 • 4-06-00-00962 (Beilstein Handbook Reference) • BRN 0607569 • CCRIS 718 • EINECS 202-467-8 • HSDB 4067 • NCI-C61187 • Collunosol • Dowicide 2 • NSC2266 • Nurelle • Phenol, 2,4,5-trichloro- • Preventol I • TCP • WLN: QR BG CG EG • CHEBI:28520 • 442301_SUPELCO • 36513_RIEDEL • NSC 2266 • RCRA waste no. U230 • RCRA waste number U230 • 156515_ALDRICH • c0362 • C07101 • PS9_SUPELCO • NCGC00091196-02 • NCGC00091196-01 • InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10 • ZINC00002215 • 91332_FLUKA • TC7 • 2,4,5-TCP • 2,4,5-Trichlorophenol [Polychlorophenols and their sodium salts]

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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