Package name: 1,2-bis[2-(2-ethoxyethoxy)ethoxy]ethane

Package ID: 457
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:04
Modified at 2016-09-03 23:05:04

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 23:05:04 | Modified at 2016-09-03 23:05:04 | [download zip]
Type Description Hash (SHA1)
Topology 16P.itp 14ec50338b7b41ad88c53fc55a7d35c605ca2583
Structure 16P.pdb 26a7cd6847706920ab77592073081f4db5ab5263

Compound details
Ligand code 16P
Molecule identifier 0DC529D449C55573
Displayed name 1,2-bis[2-(2-ethoxyethoxy)ethoxy]ethane
Canonical IUPAC name 1-ethoxy-2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethane
Formula C14H30O6
Molecular weight 294.39
Charge 0
Number of atoms 50
SMILES C(OCCOCCOCCOCCOCCOCC)C
PubChem CID 90206
CAS RN 23601-39-0
Other names 1,2-bis[2-(2-ethoxyethoxy)ethoxy]ethane • 23601-39-0 • 16P • CHEBI:39576 • 3,6,9,12,15,18-Hexaoxaeicosane • 3,6,9,12,15,18-Hexaoxaicosane • EINECS 245-774-2 • Pentaethylene glycol, monobutyl 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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