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

Package ID: 759
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:45
Modified at 2016-09-03 23:05:45

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 23:05:45 | Modified at 2016-09-03 23:05:45 | [download zip]
Type Description Hash (SHA1)
Topology AE4.itp d173a77148bc4707b41aebe1b890d034202daee4
Structure AE4.pdb ff2baca0430c594e10be419a5f5a3a57b54f0ab3

Compound details
Ligand code AE4
Molecule identifier 77726B9D9F9A652C
Displayed name 2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Formula C12H26O6
Molecular weight 266.33
Charge 0
Number of atoms 44
SMILES C(O)COCCOCCOCCOCCOCC
PubChem CID 78058
CAS RN —
Other names 2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol • 4353-29-1 • AE4 • Pentaethylene glycol, monoethyl ether • EINECS 224-424-2 • 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

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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