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

Package ID: 2131
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:52
Modified at 2016-09-03 23:08:52

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 23:08:52 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P33.itp 195abce11d97c2220cb4fdf82b2fd911cf1358e3
Structure P33.pdb 44f3ebb99427364ca2df151af45c7b123a95e9e6

Compound details
Ligand code P33
Molecule identifier 3A369196A8B9FF46
Displayed name 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Formula C14H30O8
Molecular weight 326.39
Charge 0
Number of atoms 52
SMILES OCCOCCOCCOCCOCCOCCOCCO
PubChem CID 79718
CAS RN —
Other names 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol • 5617-32-3 • EINECS 227-040-3 • P33 • CHEBI:44748 • 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL • HEPTAETHYLENE GLYCOL, PEG330 • 3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol • Heptaethylene glycol

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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