Package name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol

Package ID: 1343
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:02
Modified at 2016-09-03 23:07:02

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 23:07:02 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ETE.itp f6f57239a2435bb8576b1ac1e1c88b4854faa564
Structure ETE.pdb deebed51ebe2424847dc0a9e24940769fd635b5e

Compound details
Ligand code ETE
Molecule identifier EBC9EB820B3FD861
Displayed name 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol
Formula C9H20O5
Molecular weight 208.25
Charge 0
Number of atoms 34
SMILES C(O)COCCOCCOCCOC
PubChem CID 90263
CAS RN 23783-42-8
Other names 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol • 23783-42-8 • 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL • ETE • EINECS 245-883-5 • NSC 345692 • 3,6,9,12-Tetraoxotridecanol • ZINC01580161 • Tetraethyleneglycol monomethylether • 2,5,8,11-Tetraoxatridecan-13-ol • 3,6,9,12-Tetraoxatridecan-1-ol • NSC345692 • Tetraethylene glycol monomethyl ether

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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