Package name: 2,6-dichloro-4-(3,4-dichlorophenyl)phenol

Package ID: 2005
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:34
Modified at 2016-09-03 23:08:34

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 23:08:34 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NE2.itp bcdd82286a8ece95a59f1ede6f0d26970b7047c0
Structure NE2.pdb dace945c5b7f4fc8e3c4abe9ab4cbbe8031f7d0a

Compound details
Ligand code NE2
Molecule identifier 164E8B2F296932E4
Displayed name 2,6-dichloro-4-(3,4-dichlorophenyl)phenol
Canonical IUPAC name 2,6-bis(chloranyl)-4-(3,4-dichlorophenyl)phenol
Formula C12H6Cl4O
Molecular weight 307.99
Charge 0
Number of atoms 23
SMILES OC2=C(C=C(C1=CC(=C(C=C1)Cl)Cl)C=C2Cl)Cl
PubChem CID 119346
CAS RN 111810-41-4
Other names 2,6-dichloro-4-(3,4-dichlorophenyl)phenol • 111810-41-4 • 3,3prime,4prime,5-TETRACHLOROBIPHENYL-4-OL • NE2 • 3,3prime,4prime,5-Tetrachloro-4-biphenylol • 4-Hydroxy-3,3prime,4prime,5-tetrachlorobiphenyl • 4-Hydroxy-3,5,3prime,4prime-tetrachlorobiphenyl • [1,1prime-Biphenyl]-4-ol, 3,3prime,4prime,5-tetrachloro- (9CI) • [1,1prime-biphenyl]-4-ol, 3,3prime,4prime,5-tetrachloro- • (1,1prime-Biphenyl)-4-ol, 3,3prime,4prime,5-tetrachloro- • 3,3prime,4prime,5-Tetrachloro-(1,1prime-biphenyl)-4-ol

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

"The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men." (Pulp Fiction)