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

Package ID: 1977
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:30
Modified at 2016-09-03 23:08:30

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 23:08:30 | Modified at 2016-09-03 23:08:30 | [download zip]
Type Description Hash (SHA1)
Topology N8E.itp 6d9ca800348bf3b902875bdf61775bb087cf8b30
Structure N8E.pdb 694b13619536eb385d4f816dd6e20c36a285beca

Compound details
Ligand code N8E
Molecule identifier 82106ABA6CDF5381
Displayed name 2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Formula C18H38O6
Molecular weight 350.49
Charge 0
Number of atoms 62
SMILES C(O)COCCOCCOCCOCCOCCCCCCCC
PubChem CID 159866
CAS RN 19327-40-3
Other names 2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol • 19327-40-3 • Octylpentaglycol • N8E • C8E5 • 3,6,9,12,15-PENTAOXATRICOSAN-1-OL • N-OCTYLPENTAOXYETHYLENE • P4654_SIGMA • OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE • PENTAETHYLENE GLYCOL MONOOCTYL ETHER • Pentaoxyethylene monooctyl ether • Octyl pentaethylene glycol 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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