Package name: 5-chloro-2-(4-chlorophenoxy)phenol

Package ID: 1152
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:36
Modified at 2016-09-03 23:06:36

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 23:06:37 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DCN.itp 3246f1773736f34a4c92d9cd656ecdd4c319a80d
Structure DCN.pdb 0f6570a9ac7626d9963d2fb83a83e2fcdc1edd96

Compound details
Ligand code DCN
Molecule identifier AE3E3E29C7BAC6BA
Displayed name 5-chloro-2-(4-chlorophenoxy)phenol
Canonical IUPAC name 5-chloranyl-2-(4-chloranylphenoxy)phenol
Formula C12H8Cl2O2
Molecular weight 255.10
Charge 0
Number of atoms 24
SMILES OC2=C(OC1=CC=C(C=C1)Cl)C=CC(=C2)Cl
PubChem CID 18807
CAS RN —
Other names 5-chloro-2-(4-chlorophenoxy)phenol • 3380-30-1 • DCN • DICLOSAN • 2-HYDROXY-4,4prime-DICHLORODIPHENYL ETHER • 5-Chloro-2-(p-chlorophenoxy)phenol • Phenol, 5-chloro-2-(p-chlorophenoxy)- • Snoclosan [INN]

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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