Package name: 4,5-dihydroxy-1-nitroanthracene-9,10-dione

Package ID: 1555
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:31
Modified at 2016-09-03 23:07:31

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 23:07:31 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HNA-neutral.itp 3c0d1aa1abf6436a016e5df40e8f736553596260
Structure HNA-neutral.pdb fb41e354a27c997ea3b12545e2aa7bac6d561429

Compound details
Ligand code HNA
Molecule identifier 491003E6A172A551
Displayed name 4,5-dihydroxy-1-nitroanthracene-9,10-dione
Canonical IUPAC name 1-nitro-4,5-bis(oxidanyl)anthracene-9,10-dione
Formula C14H7NO6
Molecular weight 285.21
Charge 0
Number of atoms 28
SMILES OC1=C3C(=CC=C1)C(=O)C2=C(C=CC(=C2C3=O)O)[N](=O)=O
PubChem CID 4634231
CAS RN —
Other names 4,5-dihydroxy-1-nitroanthracene-9,10-dione • 4,5-dihydroxy-1-nitro-anthracene-9,10-dione • 4,5-dihydroxy-1-nitro-9,10-anthraquinone • 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE

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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