Package name: 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE

Package ID: 1877
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:16
Modified at 2016-09-03 23:08:16

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 23:08:16 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology ME2.itp 5ded4874958e303ff0d4c3be81869d44d1d6ee3d
Structure ME2.pdb 557d8024dbebe5e4f21c6231be0cba0c10c636ba

Compound details
Ligand code ME2
Molecule identifier FF1850199F31D815
Displayed name 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE
Canonical IUPAC name 1-(2-ethoxyethoxy)-2-methoxy-ethane
Formula C7H16O3
Molecular weight 148.20
Charge 0
Number of atoms 26
SMILES O(CCOCCOCC)C
PubChem CID 13847
CAS RN —
Other names 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE • 1002-67-1 • ME2 • 2-Ethoxyethyl 2-methoxyethyl ether • BRN 1698464 • Diethylene glycol ethyl methyl ether • EINECS 213-690-5 • Ether, 2-ethoxyethyl 2-methoxyethyl • Ethylmethylether diethylenglykolu [Czech]

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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