Package name: 1,2-Bis(2-methoxyethoxy)ethane

Package ID: 2193
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:00
Modified at 2016-09-03 23:09:00

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 23:09:00 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PG5.itp 7cd3bc40dd9607b58cb5ce5786f489d10042b545
Structure PG5.pdb cd3b6488361e9d08f962d6a2458087c96199edd0

Compound details
Ligand code PG5
Molecule identifier 3C703B45ACD50C35
Displayed name 1,2-Bis(2-methoxyethoxy)ethane
Canonical IUPAC name 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
Formula C8H18O4
Molecular weight 178.23
Charge 0
Number of atoms 30
SMILES COCCOCCOCCOC
PubChem CID 8189
CAS RN 112-49-2
Other names 1,2-Bis(2-methoxyethoxy)ethane • 70992-85-7 • 112-49-2 • ZINC01693863 • NCGC00164017-01 • 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE • Glyme-3 • PG5 • Ansul Ether 161 • Ethane, 1,2-bis(2-methoxyethoxy)- • 90422_FLUKA • Dimethyltriglycol • T59803_ALDRICH • Glyme-4 • NSC66400 • Triethylene glycol dimethyl ether • TEGDIME • 2,5,8,11-Tetraoxadodecane • AI3-28582 • BRN 1700630 • EINECS 203-977-3 • Glycol, triethylene-, dimethyl ether • Glyme 4 • NSC 66400 • Triglyme • TEGDME • 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane • CHEBI:44842 • dimethyl ether of triethylene glycol

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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