Package name: Oxanthrene

Package ID: 2722
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:22
Modified at 2016-09-03 23:10:22

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:22 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_049_1.itp 3145b93458ef4cd7f8a9796b56231e8e0e7f7d9f
Topology SAMPL4_049_1.prm 15ff4bc1b65dc29137babd4c0fab5e16639a82ea
Structure SAMPL4_049_1.pdb 07af66f6feb096f5c17be88d5537d152d16be5a6

Compound details
Ligand code UNL
Molecule identifier 9A93986D9A853D9F
Displayed name Oxanthrene
Canonical IUPAC name dibenzo-p-dioxin
Formula C12H8O2
Molecular weight 184.19
Charge 0
Number of atoms 22
SMILES C13=C(OC2=C(O1)C=CC=C2)C=CC=C3
PubChem CID 9216
CAS RN 262-12-4
Other names Oxanthrene • 262-12-4 • CHEBI:28891 • dibenzo[1,4]dioxine • dibenzo[b,e][1,4]dioxine • ZINC00262400 • STK047865 • Dibenzo[1,4]dioxin • c0426 • InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8 • dibenzo[b,e][1,4]dioxin • AI3 08911 • CCRIS 211 • Dibenzo(1,4)dioxin • Dibenzo(b,e)(1,4)dioxin • Dibenzo-para-dioxin • Dibenzodioxin • Diphenylene dioxide • EINECS 205-974-2 • HSDB 4112 • NCI-C03656 • Phenodioxin • C07732 • Dibenzo-p-dioxin

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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