Package name: Methoxybenzene

Package ID: 2893
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:50
Modified at 2016-09-03 23:10:50

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 23:10:50 | Modified at 2016-09-03 23:10:50 | [download zip]
Type Description Hash (SHA1)
Topology V33-anisole.itp e7f9fb3725b8f1ad6c386c1d6752f9e18d3806ca
Structure V33-anisole.pdb b3a154d2bd18fad464501757168f81b78a48a917

Compound details
Ligand code UNL
Molecule identifier 2DAA71131AB147C2
Displayed name Methoxybenzene
Canonical IUPAC name methoxybenzene
Formula C7H8O
Molecular weight 108.14
Charge 0
Number of atoms 16
SMILES C1(=CC=CC=C1)OC
PubChem CID 7519
CAS RN 100-66-3
Other names Methoxybenzene • 100-66-3 • InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H • METHOXY-BENZENE (ANISOL) • W209708_ALDRICH • 10520_FLUKA • 96109_FLUKA • 123226_SIAL • Anisole • C01403 • Methyl phenyl ether • Phenol methyl ether • AI3-00042 • Anisole [UN2222] [Flammable liquid] • Benzene, methoxy • EINECS 202-876-1 • Ether, methyl phenyl • FEMA No. 2097 • FEMA Number 2097 • HSDB 44 • Anizol • Benzene, methoxy- • Ether, methyl phenyl- • NSC7920 • Phenyl methyl ether • WLN: 1OR • 296295_ALDRICH • NSC 7920 • Phenoxymethane • UN2222 • ZINC00897131 • Anisol • CHEBI:16579 • AIDS-017804 • AIDS017804

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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