Package name: 5-chloro-2-(phenoxy)phenol

Package ID: 1045
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:22
Modified at 2016-09-03 23:06:22


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:22 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CH8.itp 7d6caf14a7a764d27a6a27e1b0505944c9bf4da4
Structure CH8.pdb e7d8c1b50a183e7b602e2d26f643200b26da1f24

Compound details

Ligand code CH8
Molecule identifier B60D6C4882490332
Displayed name 5-chloro-2-(phenoxy)phenol
Canonical IUPAC name 5-chloranyl-2-phenoxy-phenol
Formula C12H9ClO2
Molecular weight 220.65
Charge 0
Number of atoms 24
PubChem CID 5271320
Other names 5-chloro-2-(phenoxy)phenol • Phenol, 5-chloro-2-phenoxy- • 5-Chloro-2-phenoxy-phenol • AIDS-200621 • AIDS200621


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (