Package name: 1,2,3,4,7-pentachlorooxanthrene

Package ID: 2760
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:28
Modified at 2016-09-03 23:10:28

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 23:10:28 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-334.itp a2b37d829ed3aa4e5e5f622ce7f669426e055257
Topology xfer3-334.top 90bff2ba8a35d10a0327aef6fdce42dddcccf992
Structure xfer3-334.pdb 38b8763c322b96634ea310bdca87a98a2171d8a7

Compound details
Ligand code UNL
Molecule identifier BBBED2C1D19692CF
Displayed name 1,2,3,4,7-pentachlorooxanthrene
Canonical IUPAC name 1,2,3,4,7-pentakis(chloranyl)dibenzo-p-dioxin
Formula C12H3Cl5O2
Molecular weight 356.42
Charge 0
Number of atoms 22
SMILES C3(=CC=C2OC1=C(C(=C(C(=C1OC2=C3)Cl)Cl)Cl)Cl)Cl
PubChem CID 38254
CAS RN 39227-61-7
Other names 1,2,3,4,7-pentachlorooxanthrene • 39227-61-7 • 1,2,3,4,7-pentachloro dibenzo-p-dioxin • 1,2,3,4,7-PENTACHLORODIBENZO-P-DIOXIN • 1,2,3,4,7-Pentachlorodibenzo-para-dioxin • 1,2,3,4,7-Pentachlorodibenzodioxin • BRN 5114377 • Dibenzo-p-dioxin, 1,2,3,4,7-pentachloro-

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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