Package name: 4-methylbenzene-1,2-diol

Package ID: 1871
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:15
Modified at 2016-09-03 23:08:15

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 23:08:15 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MCT.itp be8e11787bab64cd82db4c26b3474178962c7dd4
Structure MCT.pdb af808f3093bd203acc5ba3da2e5f99f10a77c432

Compound details
Ligand code MCT
Molecule identifier F67C4FEFFCE88FDC
Displayed name 4-methylbenzene-1,2-diol
Canonical IUPAC name 4-methylbenzene-1,2-diol
Formula C7H8O2
Molecular weight 124.14
Charge 0
Number of atoms 17
SMILES C1(=C(O)C=C(C)C=C1)O
PubChem CID 9958
CAS RN 452-86-8
Other names 4-methylbenzene-1,2-diol • 4-Methylpyrocatechol • 452-86-8 • MCT • 1,2-Benzenediol, 4-methyl- (9CI) • BRN 0636512 • CCRIS 3333 • EINECS 207-214-5 • 3,4-Dihydroxytoluene • 4-Methyl-1,2-benzenediol • 4-Methylcatechol • C06730 • AIDS-002963 • 53480_FLUKA • 1,2-Dihydroxy-4-methylbenzene • NSC 17489 • M34200_ALDRICH • p-Methylcatechol • AIDS002963 • MLS001066329 • SMR000471857 • 1,2-Benzenediol, 4-methyl- • 4-Methyl-1,2-dihydroxybenzene • Homocatechol • Homopyrocatechol • NSC17489 • Pyrocatechol, 4-methyl- • Toluene-3,4-diol • p-Methylpyrocatechol • c0126 • ZINC00002500 • InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H • CHEBI:17254

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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