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

Package ID: 433
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:01
Modified at 2016-09-03 23:05:01

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 23:05:01 | Modified at 2016-09-03 23:05:01 | [download zip]
Type Description Hash (SHA1)
Topology 1PE.itp ff402e3bb22d4a95e916ea7f50c7ffde26e928ba
Structure 1PE.pdb 309ee60c270aada8d25f64d6c4770a30d110d2fb

Compound details
Ligand code 1PE
Molecule identifier B28340A8780FE88C
Displayed name 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethanol
Formula C10H22O6
Molecular weight 238.28
Charge 0
Number of atoms 38
SMILES OCCOCCOCCOCCOCCO
PubChem CID 62551
CAS RN —
Other names 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol • 4792-15-8 • PEG400 • EDO-EDO-EDO-EDO-EDO • 3,6,9,12-Tetraoxatetradecane-1,14-diol • 3,6,9,12-Tetraoxatetradocane-1,14-diol • 4-01-00-02405 (Beilstein Handbook Reference) • BRN 1635593 • EINECS 225-341-4 • Pentaethylene glycol • 76435_FLUKA • CHEBI:39631 • 335754_ALDRICH • Pentaglycol • HO[CH2CH2O]5H • NCGC00164364-01 • 12P-12P • 1PE-1PE • 1PE

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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