Package name: 1,8-Dihydroxyanthracene-9,10-dione

Package ID: 1058
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:24
Modified at 2016-09-03 23:06:24

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 23:06:24 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CHZ.itp 63427d0ff6e870d998d529bc770803b65bd157fa
Structure CHZ.pdb cc1e60be630c92cbf403c986aba848fc88f691d1

Compound details
Ligand code CHZ
Molecule identifier 694264C32C4461F5
Displayed name 1,8-Dihydroxyanthracene-9,10-dione
Canonical IUPAC name 1,8-bis(oxidanyl)anthracene-9,10-dione
Formula C14H8O4
Molecular weight 240.21
Charge 0
Number of atoms 26
SMILES OC1=C3C(=CC=C1)C(=O)C2=CC=CC(=C2C3=O)O
PubChem CID 2950
CAS RN 117-10-2
Other names 1,8-Dihydroxyanthracene-9,10-dione • 1,8-Dihydroxy-9,10-anthraquinone • 343235-40-5 • 32073-07-7 • 117-10-2 • KBioSS_002230 • Spectrum4_001682 • ZINC03860369 • 1,8-Dihydroanthraquinone • AIDS-001375 • AIDS001375 • Spectrum_001750 • Spectrum3_000650 • Spectrum2_000603 • NCGC00091367-02 • MLS000069608 • IDI1_000284 • MEGxp0_001693 • 1,8-Dihydroxyanthrachinon • 9,10-Anthracenedione, 1,8-dihydroxy- • Altan • Anthraquinone, 1,8-dihydroxy- • Antrapurol • Danivac • Dantron • Diaquone • Dionone • Dorbane • Dorbanex • Istizin • LTAN • Laxanorm • Laxanthreen • Laxipur • Laxipurin • NSC7210 • Usaf nd-59 • WLN: L C666 BV IVJ DQ NQ • Zwitsalax • component of Dorbantyl • component of Doxan • component of Doxidan • component of Modane • BSPBio_002259 • EU-0099935 • DivK1c_000284 • KBio2_002230 • KBio2_004798 • KBio2_007366 • NINDS_000284 • SPECTRUM211468 • NSC646568 • ST5330603 • Spectrum5_000324 • ACon1_000135 • Chrysazine • NCIMech_000114 • KBio1_000284 • KBioGR_001944 • D108103_ALDRICH • Chrysazin • 1,4,5,8-Tetroxyantraquinone • 1,8-Dihydroxy-9,10-anthracenedione • 1,8-Dihydroxyanthrachinon [Czech] • AI3-38117 • Bancon • CCRIS 3529 • Danthron [BAN] • Dantrona [INN-Spanish] • Dantrone [INN-French] • Dantronum [INN-Latin] • Dioxyanthrachinonum • Duolax • EINECS 204-173-5 • Istan • Modane • NSC 38626 • NSC 646568 • Neokutin S • Pastomin • Prugol • Roydan • Scatron D • 1,8-dihydroxyanthra-9,10-quinone • CHEBI:3682 • NCGC00091367-01 • NSC38626 • InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16 • NCI60_041443 • 1,8-Dihydroxyanthraquinone • C10312 • SMR000059018 • Danthron • KBio3_001479 • SPBio_000506

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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