Package name: 3,4-Dichlorophenol

Package ID: 2794
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:33
Modified at 2016-09-03 23:10:33

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:33 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_032_1.itp b49eaf9a77c027d48024271f6a3d439de804f943
Topology SAMPL4_032_1.top 7c753cdb534b1c982c171e2c2993577b430ba048
Structure SAMPL4_032_1.pdb 59132474dd775bdc635608f655527ff6fbad3486

Compound details
Ligand code UNL
Molecule identifier 05BEBB4BA5D7ED52
Displayed name 3,4-Dichlorophenol
Canonical IUPAC name 3,4-bis(chloranyl)phenol
Formula C6H4Cl2O
Molecular weight 163.00
Charge 0
Number of atoms 13
SMILES C1(=CC(=C(C=C1)Cl)Cl)O
PubChem CID 7258
CAS RN 95-77-2
Other names 3,4-Dichlorophenol • 95-77-2 • NSC 60648 • C14462 • 4,5-Dichlorophenol • NSC60648 • Phenol, 3,4-dichloro- • InChI=1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9 • 442375_SUPELCO • 36793_RIEDEL • NCGC00091625-01 • D70406_ALDRICH • ZINC00388513 • 4-06-00-00952 (Beilstein Handbook Reference) • BRN 1907693 • CCRIS 5904 • EINECS 202-450-5 • HSDB 4247

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

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 Have a Bad Case Of Purple Diarrhea" (Urban Dance Squad)