Package name: 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

Package ID: 849
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:56
Modified at 2016-09-03 23:05:56

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 23:05:56 | Modified at 2016-09-03 23:05:56 | [download zip]
Type Description Hash (SHA1)
Topology AZE.itp 1503fef989e6d1f1b98b1c3fcef0b233f4ac4bc8
Structure AZE.pdb 397013d0211b4374d6ea81fc8ffa968158a21658

Compound details
Ligand code AZE
Molecule identifier 6DDD3DA57570CA44
Displayed name 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
Canonical IUPAC name 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethyl-cyclohexene
Formula C20H30
Molecular weight 270.46
Charge 0
Number of atoms 50
SMILES C(=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)/C(=C/C)C
PubChem CID 5287722
CAS RN —
Other names 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene • 2-(3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene • 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethyl-cyclohexene • 2-(3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethyl-cyclohexene • 34255-06-6 • 39297-63-7 • 51014-02-9 • 6895-29-0 • Cyclohexene, 2-(3,7-dimethyl-1,3,5,7-nonatetraenyl)-1,3,3-trimethyl-, (all-E)- • ALL-TRANS AXEROPHTHENE • AZE • Axerophthene

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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