Package name: 3-Chlorophenol

Package ID: 549
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:16
Modified at 2016-09-03 23:05:16

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 23:05:16 | Modified at 2016-09-03 23:05:16 | [download zip]
Type Description Hash (SHA1)
Topology 3CH.itp e6be5fb3c5327065dd093e9f0df33b3f1c490bbc
Structure 3CH.pdb feec7b4459916d75878df8be62ce6f82c8309e36

Compound details
Ligand code 3CH
Molecule identifier 300E3514EE57B121
Displayed name 3-Chlorophenol
Canonical IUPAC name 3-chloranylphenol
Formula C6H5ClO
Molecular weight 128.56
Charge 0
Number of atoms 13
SMILES OC1=CC=CC(=C1)Cl
PubChem CID 7933
CAS RN 108-43-0
Other names 3-Chlorophenol • 108-43-0 • 3-Hydroxychlorobenzene • NSC59700 • Phenol, 3-chloro- • Phenol, m-chloro- • WLN: QR CG • m-Chlorophenol • C62808_ALDRICH • C14270 • 25840_FLUKA • 36747_RIEDEL • InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8 • ZINC00404329 • CHEBI:38855 • 3CH • NCGC00091698-01 • 3-Chloro-1-hydroxybenzene • AI3-23961 • CCRIS 641 • EINECS 203-582-6 • HSDB 1413 • NSC 59700 • m-Chlorophenic acid • m-Chlorophenol, liquid [UN2021] [Keep away from food] • m-Chlorophenol, solid [UN2020] [Keep away from food]

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

"I'm Trying to Tell You Now it's Sabotage" (Beastie Boys)