Package name: 1,2-dichloroethane

Package ID: 20
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:41
Modified at 2016-09-03 23:02:41

Abstract

The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use.

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Iorga BI
Title: Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2012 May
Volume: 26
Pages: 635-45
DOI: 10.1007/s10822-011-9527-9
Pubmed ID:   22187140
Comments:

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 23:02:41 | Modified at 2016-09-03 23:02:41 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-304_2.itp 7e901c16638a9bb7b5f3abbdc22ece73ae56a87d
Structure xfer3-304_2.pdb 107a9f9ee57060c3dba84ce5d00f4154b8bee73a

Compound details
Ligand code DCE
Molecule identifier AEC51F14FB2069CA
Displayed name 1,2-dichloroethane
Canonical IUPAC name 1,2-bis(chloranyl)ethane
Formula C2H4Cl2
Molecular weight 98.96
Charge 0
Number of atoms 8
SMILES C(CCl)Cl
PubChem CID 11
CAS RN 107-06-2
Other names 1,2-dichloroethane • 1,2-dichloroethyne • 1,2-dichloroacetylene • 107-06-2 • 52399-93-6 • 7572-29-4 • NCGC00091763-01 • sym-Dichloroethane • D61563_ALDRICH • alpha, beta-dichloroethane • 02562_FLUKA • c0001 • 1,2-Dichloraethan • 1,2-Bichloroethane • 1,2-Dichloorethaan [Dutch] • 1,2-Dichlor-aethan [German] • 1,2-Dichlorethane • 1,2-Dicloroetano [Italian] • 1,2-Ethylene dichloride • 1,2-Ethylidene dichloride • AI3-01656 • Aethylenchlorid [German] • Bichlorure dprimeethylene [French] • Borer sol • Brocide • 12-DICHLOROETHANE • Chlorure dprimeethylene [French] • Cloruro di ethene [Italian] • DCE • Destruxol borer-sol • Di-chlor-mulsion • Dichlor-Mulsion • Dichloremulsion • Dichloro-1,2-ethane [French] • Dichloroethylene • Dichlorure dprimeethylene [ISO-French] • Dutch oil • EDC • EDC (halocarbon) • EINECS 203-458-1 • ENT 1,656 • EPA Pesticide Chemical Code 042003 • Ethane dichloride • Ethane, 1,2-dichloro- • Ethyleendichloride [Dutch] • Ethylene chloride • Ethylene dichloride [BSI:ISO] • Ethylene dichloride [UN1184] [Flammable liquid] • Freon 150 • HCC 150 • HSDB 65 • NCI-C00511 • RCRA waste no. U077 • RCRA waste number U077 • RY Dichloro-1,2-ethane • UN1184 • alpha,beta-Dichloroethane • CCRIS 225 • 154784_ALDRICH • 270571_ALDRICH • Caswell No. 440 • ST5214371 • 48509_SUPELCO • 284505_ALDRICH • Acetylene, dichloro- • CCRIS 5411 • Dichloroacetylene [Forbidden] • Dichloroethyne • Ethyne, dichloro- • Ethyne, dichloro- (9CI) • HSDB 7200 • C06752 • Dutch liquid • Ethylene dichloride • Glycol dichloride • InChI=1/C2H4Cl2/c3-1-2-4/h1-2H • 319929_SIAL • C11089 • Dichloroacetylene • NCGC00091763-02 • .alpha.,.beta.-Dichloroethane • 2-Dichloroethane • NCGC00091763-03 • 03521_FLUKA • Aethylendichlorid • Aethylenchlorid • CHEBI:27789 • 03530_FLUKA • DICHLOROETHANE • 03527_FLUKA

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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