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

Package ID: 1502
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:24
Modified at 2016-09-03 23:07:24

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 23:07:24 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GVT.itp 11087c2347432d5493bf3011254462c0c12a3e59
Structure GVT.pdb ba6ac411ab293fb5920c5dc7187e5de38f238257

Compound details
Ligand code GVT
Molecule identifier AEE1CC5E10AD9210
Displayed name 2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Canonical IUPAC name 2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Formula C28H58O10
Molecular weight 554.76
Charge 0
Number of atoms 96
SMILES C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC
PubChem CID 13797358
CAS RN —
Other names 2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]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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