Package name: 1,2-Dimethoxybenzene

Package ID: 2684
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:16
Modified at 2016-09-03 23:10:16

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:16 | Modified at 2016-09-03 23:10:16 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_005_1.itp 8bc187cc70e6f9fae2d10a9991a4b80c7df0d970
Topology SAMPL4_005_1.prm 3b1f31ae5b5b47fe1a1072c97bfa1bf854bbb5f6
Structure SAMPL4_005_1.pdb 6eeb476b5ff71b8f30b3737d31cd68632686e01e

Compound details
Ligand code UNL
Molecule identifier 5D9A1DD2B2EA06C3
Displayed name 1,2-Dimethoxybenzene
Canonical IUPAC name 1,2-dimethoxybenzene
Formula C8H10O2
Molecular weight 138.17
Charge 0
Number of atoms 20
SMILES COC1=C(OC)C=CC=C1
PubChem CID 7043
CAS RN 91-16-7
Other names 1,2-Dimethoxybenzene • 91-16-7 • 140155_ALDRICH • 94840_FLUKA • Benzene, 1,2-dimethoxy- • Benzene, o-dimethoxy- • NSC16934 • O,O-Dimethyl catechol • Pyrocatechol dimethyl ether • VERATROLE • Veratrol • WLN: 1OR BO1 • o-Dimethoxybenzene • InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H • 2-Dimethoxybenzol • 2-Methoxyanisole • AI3-02281 • Brenzkatechindimethylether • Catechol dimethyl ether • Dimethylether pyrokatechinu [Czech] • EINECS 202-045-3 • FEMA No. 3799 • NSC 16934 • Synthol • ghl.PD_Mitscher_leg0.397 • W379905_ALDRICH • ZINC00388251 • 36606_RIEDEL • Guaiacol methylether • NCIOpen2_004258

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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