Package name: 2,3-dihydroxyanthracene-9,10-dione

Package ID: 2780
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:31
Modified at 2016-09-03 23:10:31

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
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 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 23:10:31 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_018_1.itp 81a27092842e6faf3ddad922cd6b0128075e165d
Topology SAMPL4_018_1.top e6ec98edf1c7db26838bb9710df0ff121dd926de
Structure SAMPL4_018_1.pdb 32c6e8f636879eafa7f0be2077da7fad7b8dcd12

Compound details
Ligand code UNL
Molecule identifier 05C3C04646998CC8
Displayed name 2,3-dihydroxyanthracene-9,10-dione
Canonical IUPAC name 2,3-bis(oxidanyl)anthracene-9,10-dione
Formula C14H8O4
Molecular weight 240.21
Charge 0
Number of atoms 26
SMILES C12=C(C=CC=C1)C(C3=C(C2=O)C=C(C(=C3)O)O)=O
PubChem CID 11031986
CAS RN 483-35-2
Other names 2,3-dihydroxyanthracene-9,10-dione • 2,3-dihydroxy-9,10-anthraquinone

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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