Package name: 4,5-Dichloro-2-methoxyphenol

Package ID: 149
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:30
Modified at 2016-09-03 23:03:30


The topology was generated using MOL2FF, with user-defined charges. These charges were obtained using the protocol P3 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276): geometry optimization and CHelpG charges calculation using Gaussian03 ( at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (

Chemical structure

General view

Detailed view


Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853

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 23:03:30 | Modified at 2016-09-03 23:03:30 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_007_3.itp c77b2321e7066258e2ab688aeb86542b37b9e696
Structure SAMPL4_007_3.pdb 19337d65f131f396591cb4476d70ba102c7b31b3

Compound details

Ligand code UNL
Molecule identifier AA9B1356E620F62A
Displayed name 4,5-Dichloro-2-methoxyphenol
Canonical IUPAC name 4,5-bis(chloranyl)-2-methoxy-phenol
Formula C7H6Cl2O2
Molecular weight 193.03
Charge 0
Number of atoms 17
PubChem CID 17160
Other names 4,5-Dichloro-2-methoxyphenol • 4,5-dichloro-2-methoxy-phenol • 2460-49-3 • 65724-16-5 • 4,5-dichloro-2-(methyloxy)phenol • DICHLORO-2-METHOXYPHENOL • Phenol, dichloro-2-methoxy- • 4,5-DICHLOROGUAIACOL • 4-06-00-05617 (Beilstein Handbook Reference) • BRN 1950125 • Phenol, 4,5-dichloro-2-methoxy-


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