Package name: 1,4-diaminoanthracene-9,10-dione

Package ID: 272
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:20
Modified at 2016-09-03 23:04:20

Abstract

The topology was generated using MOL2FF, with user-defined charges. These charges were obtained using the protocol P3 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276): geometry optimization and CHelpG charges calculation using Gaussian03 (http://www.gaussian.com) at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (http://ambermd.org).

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853
Comments:

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 23:04:20 | Modified at 2016-09-03 23:04:20 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_048_3.itp 9247df5f4b972f2dc4648114f4040495cb7fb5c3
Structure SAMPL4_048_3.pdb 89bb91a866b4f8abbf299751415ab1a0936927f4

Compound details
Ligand code UNL
Molecule identifier A65429347F60EBFF
Displayed name 1,4-diaminoanthracene-9,10-dione
Canonical IUPAC name 1,4-bis(azanyl)anthracene-9,10-dione
Formula C14H10N2O2
Molecular weight 238.25
Charge 0
Number of atoms 28
SMILES C1(=C3C(=C(N)C=C1)C(C2=CC=CC=C2C3=O)=O)N
PubChem CID 31420
CAS RN 128-95-0
Other names 1,4-diaminoanthracene-9,10-dione • 1,4-Diamino-9,10-anthraquinone • 168681-27-4 • 128-95-0 • 1,4-Diaminoanthrachinon • NSC7833 • NCIMech_000274 • 367834_ALDRICH • 1,4-Anthraquinonyldiamine • 1,4-DIAMINO-9,10-ANTHRACENEDIONE • 1,4-Diamino-9-10-anthraquinone • 1,4-Diaminoanthrachinon [Czech] • 1,4-Diaminoanthraquinone • 9,10-Anthracenedione, 1,4-diamino- • Acetate Red Violet R • Acetoquinone Light Heliotrope NL • Acetylon Fast Red Violet R • Amacel heliotrope R • Amaplast Red Violet P 2R • Anthraquinone, 1,4-diamino- • Artisil Direct Violet 2RP • Artisil Violet 2RP • C.I. 61100 • C.I. Disperse Violet 1 • C.I. Disperse Violet 9 • C.I. Solvent Violet 11 • CCRIS 5603 • Celanthrene Red Violet R • Celliton Fast Red Violet • Celliton Fast Red Violet R • Celliton Fast Red Violet RN • Celliton Fast Red Violet RNA-CF • Celliton Fast Violet R • Celutate Red Violet RH • Cibacet Violet 2R • Cibacet Violet E2R • Cibacete Violet 2R • Cilla Fast Red Violet RN • Diacelliton Fast Violet 5R • Disperse Violet K • Disperse violet 1 • Dispersive Violet K • Duranol Violet 2R • Duranol Violet 2R, 1,4-diamino- • EINECS 204-922-6 • Fenacet Fast Violet 5R • Gracet Violet 2R • Grasol Violet R • Interchem Acetate Red Violet RRLF • Interchem Acetate Violet R • Interchem Disperse Violet 2RH • Interchem Hisperse Violet 2RH • Krisolamine • Lurafix Red Violet RN • Microsetile Violet 3R • Mideton Fast Red Violet R • Miketon Fast Red Violet R • NSC 63807 • Nacelan Violet 4R • Nyloquinone Violet R • Oil Violet R • Oracet Violet 2R • Perliton Violet 3R • Resiren Violet TR • Seacyl Violet R • Sectacyl Violet Propyl • Serisol Brilliant Violet 2R • Setacyl Violet P-R • Setacyl Violet R • Setile Violet 3R • Solvent Violet 11 • Supracet Brilliant Violet 3R • Transetile Violet P 3R • InChI=1/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H • ZINC03902902 • AIDS-019222 • NSC63807 • AIDS019222 • NCI60_041728 • NCIOpen2_002876 • STOCK2S-01770

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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