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

Package ID: 434
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 1PG.itp eb94288a5962512ad4cd22c0113b1f55a254ceba
Structure 1PG.pdb 1ab87046e51a1ae6462d2769080081b859c544b9

Compound details
Ligand code 1PG
Molecule identifier 8BF60DEBCAD5EC6B
Displayed name 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Formula C11H24O6
Molecular weight 252.31
Charge 0
Number of atoms 41
SMILES C(O)COCCOCCOCCOCCOC
PubChem CID 90255
CAS RN 23778-52-1
Other names 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol • 23778-52-1 • 1PG • 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL • 2,5,8,11,14-Pentaoxahexadecan-16-ol • 3,6,9,12,15-Pentaoxahexadecanol • EINECS 245-874-6 • Pentaethylene glycol monomethyl 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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