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

Package ID: 2607
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:03
Modified at 2016-09-03 23:10:03

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 23:10:03 | Modified at 2016-09-03 23:10:03 | [download zip]
Type Description Hash (SHA1)
Topology XPE.itp 67b04ffa503b1d6e78cf8f224162bfd4b5fe9573
Structure XPE.pdb 097b30be93a9e6e6d078f9c52e4aec8905ab6a9e

Compound details
Ligand code XPE
Molecule identifier 9B7881BA8E50F248
Displayed name 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Formula C20H42O11
Molecular weight 458.55
Charge 0
Number of atoms 73
SMILES OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
PubChem CID 79689
CAS RN —
Other names 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol • 5579-66-8 • EINECS 226-962-3 • PEG-10 • Polyoxyethylene (10) • Polyethylene glycol 500 • 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL • DECAETHYLENE GLYCOL • XPE • CHEBI:46550

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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