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

Package ID: 1105
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:30
Modified at 2016-09-03 23:06:30

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 23:06:30 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CXE.itp aacee698f40a0c14087457adc48c021ba1c0bbfe
Structure CXE.pdb b4582da180bc0cb1e58ce3aa7a5b40349c4874b7

Compound details
Ligand code CXE
Molecule identifier 3B5519C6636D8867
Displayed name 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Formula C20H42O6
Molecular weight 378.55
Charge 0
Number of atoms 68
SMILES C(O)COCCOCCOCCOCCOCCCCCCCCCC
PubChem CID 168092
CAS RN 23244-49-7
Other names 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol • 23244-49-7 • 76436_FLUKA • Decyl pentaethylene glycol ether • Decylpentaglycol • Polyoxyethylene 5 decyl ether • CXE • Pentaethylene glycol, decyl ether • PENTAETHYLENE GLYCOL MONODECYL ETHER • C10E5 • C10EO5 • Nikkol BD 5SY • Pentaethylene glycol decyl ether • 28000_FLUKA • Detergent Screening Solution 15/Fluka kit no 66317 • Pentaethyleneglycol monodecyl ether 1 mM solution • Pentaethyleneglycol monodecyl ether solution • 2-(2-(2-(2-(2-decyloxy-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol, acetate • 3,6,9,12,15-Pentaoxapentacosan-1-ol • 2-(2-(2-(2-(2-decyloxy-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol

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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