Package name: 1,2-Dimethoxybenzene

Package ID: 2767
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:29
Modified at 2016-09-03 23:10:29

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:29 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_005_1.itp 495ff3c46c91dad655a2396bd57c6ee2b990c1a6
Topology SAMPL4_005_1.top 70881af285ea1880fbe56ac607a9358dc1c97f24
Structure SAMPL4_005_1.pdb 5791889f9a615ce3e56960e53fea20fef781845b

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 Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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