Package name: 2,6-DICHLORO-4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE

Package ID: 2771
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:30
Modified at 2016-09-03 23:10:30

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 23:10:30 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_009_1.itp 8c74867f8d167c0c5bbb47afff88bc88eb26fe8c
Topology SAMPL4_009_1.top fcb5ca56cc7036483b90e9352283dce8eca0b890
Structure SAMPL4_009_1.pdb c7b078bb0fa7d7d83a2069997ead3c021b720bd0

Compound details
Ligand code UNL
Molecule identifier 38D3DF99420F6E1A
Displayed name 2,6-DICHLORO-4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE
Canonical IUPAC name 2,6-bis(chloranyl)-3,5-dimethoxy-4-oxidanyl-benzaldehyde
Formula C9H8Cl2O4
Molecular weight 251.07
Charge 0
Number of atoms 23
SMILES C1(=C(C(=C(O)C(=C1Cl)OC)OC)Cl)C=O
PubChem CID 53476
CAS RN 76330-06-8
Other names 2,6-DICHLORO-4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE • 2,6-dichloro-4-hydroxy-3,5-dimethoxy-benzaldehyde • 76330-06-8 • Benzaldehyde, 2,6-dichloro-4-hydroxy-3,5-dimethoxy-

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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