Package name: 2,7-dichlorooxanthrene

Package ID: 2755
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 xfer3-329.itp 1c6613972ee457e6757c69934220c0a4cf75dc79
Topology xfer3-329.top 34fa01b25a06b27682abf229fcc3100700611bf2
Structure xfer3-329.pdb e2f5905c6a6cbdf6793cb1f205c08bb62dda104c

Compound details
Ligand code UNL
Molecule identifier 21CADFEAA5873745
Displayed name 2,7-dichlorooxanthrene
Canonical IUPAC name 2,7-bis(chloranyl)dibenzo-p-dioxin
Formula C12H6Cl2O2
Molecular weight 253.08
Charge 0
Number of atoms 22
SMILES C2(=CC=C1OC3=C(OC1=C2)C=CC(=C3)Cl)Cl
PubChem CID 36613
CAS RN 33857-26-0
Other names 2,7-dichlorooxanthrene • 33857-26-0 • Dibenzo[b,E][1,4]dioxin, 2,7-dichloro- • 2,7-DICHLORODIBENZO-P-DIOXIN • 2,7-Dichlorodibenzo(b,e)(1,4)dioxin • 2,7-Dichlorodibenzo-4-dioxin • 2,7-Dichlorodibenzodioxin • BRN 0017641 • CCRIS 223 • DCDD • Dibenzo(b,e)(1,4)dioxin, 2,7-dichloro- • Dibenzo-p-dioxin, 2,7-dichloro- • HSDB 4124 • NCI-C03667

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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