| Package ID: 19 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:02:40 |
| Modified at | 2016-09-03 23:02:40 |
Abstract | |
| The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645). | |
Chemical structure |
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General view |
Detailed view
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References |
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These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | xfer3-304.itp | 173b20d430193a30bb89ecb0797a2fabfa6b8d1b |
| Structure | xfer3-304.pdb | 107a9f9ee57060c3dba84ce5d00f4154b8bee73a |
Compound details |
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| 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 |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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