Package name: 1,4-Dimethylbenzene

Package ID: 2282
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:13
Modified at 2016-09-03 23:09:13

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 23:09:13 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PXY.itp af14c17c3285b3a95cddf4fe39e227953de22004
Structure PXY.pdb fa431b26f328c4c326a0601df87af7d315842bb1

Compound details
Ligand code PXY
Molecule identifier 90F986120286D7B3
Displayed name 1,4-Dimethylbenzene
Canonical IUPAC name 1,4-dimethylbenzene
Formula C8H10
Molecular weight 106.17
Charge 0
Number of atoms 18
SMILES CC1=CC=C(C)C=C1
PubChem CID 7809
CAS RN 106-42-3
Other names 1,4-Dimethylbenzene • 106-42-3 • 68411-39-2 • 68650-36-2 • Benzene, 1,4-dimethyl-, oxidized • BENZENE,1,4-DIMETHYL • InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H • 317195_ALDRICH • 48583_SUPELCO • 134449_ALDRICH • 1,4-Dimethylbenzol • 4-methyltoluene • CHEBI:27417 • Aromatic hydrocarbons, C8, o-xylene-lean • 1,4-Xylene • Benzene, 1,4-dimethyl- • NSC72419 • WLN: 1R D1 • p-Dimethylbenzene • p-Xylol • NCGC00091661-01 • 4-Xylene • AI3-52255 • Benzene, p-dimethyl- • CCRIS 910 • Chromar • EINECS 203-396-5 • HSDB 136 • NSC 72419 • Scintillar • Xylene, p- • Xylene, p-isomer • p-Xylene [UN1307] [Flammable liquid] • Solvent xylene • c0083 • p-Xylenes • 95682_FLUKA • PARA-XYLENE • PXY • C06756 • p-Methyltoluene • p-Xylene • 296333_ALDRICH • 95680_FLUKA

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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