Package name: 1,2,3,4-tetrachlorooxanthrene

Package ID: 2757
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:27
Modified at 2016-09-03 23:10:27

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
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 23:10:27 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-331.itp 9bbeb119d438d57238f4d4e9e3f2d800e81360b4
Topology xfer3-331.top 6a90c63d4364658b469e044e5ae50c8d1b76f30b
Structure xfer3-331.pdb bdb270ab46df8ab3a36f26f9a6bf8ab097eeba25

Compound details
Ligand code UNL
Molecule identifier 8CD575521DD7EED7
Displayed name 1,2,3,4-tetrachlorooxanthrene
Canonical IUPAC name 1,2,3,4-tetrakis(chloranyl)dibenzo-p-dioxin
Formula C12H4Cl4O2
Molecular weight 321.97
Charge 0
Number of atoms 22
SMILES C1(=C(C(=C(C2=C1OC3=C(O2)C=CC=C3)Cl)Cl)Cl)Cl
PubChem CID 35454
CAS RN 30746-58-8
Other names 1,2,3,4-tetrachlorooxanthrene • 30746-58-8 • 1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin • 1,2,3,4-tetrachlorodibenzodioxine • CHEBI:27785 • Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro- • 1,2,3,4-Tetrachlorodibenzo-para-dioxin • 5-19-02-00040 (Beilstein Handbook Reference) • BRN 1323932 • Dibenzo(b,e)(1,4)dioxin, 1,2,3,4-tetrachloro- • Dibenzo-p-dioxin, 1,2,3,4-tetrachloro- • STK132073 • ZINC00900742 • 1,2,3,4-TCDD • 1,2,3,4-Tetrachlorodibenzo-p-dioxin • 1,2,3,4-Tetrachlorodibenzodioxin • C11058

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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