Package name: 2-chlorooxanthrene

Package ID: 2753
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 xfer3-327.itp 97f1498683d3d96ed4abf578dd3241628efa182f
Topology xfer3-327.top 281a3a59793320c2e46dc2814f253c92cd9e1de4
Structure xfer3-327.pdb 3bb6db11841802a2c6cad3a11e16662fc6f617a8

Compound details
Ligand code UNL
Molecule identifier 4938EBE585413B26
Displayed name 2-chlorooxanthrene
Canonical IUPAC name 2-chloranyldibenzo-p-dioxin
Formula C12H7ClO2
Molecular weight 218.64
Charge 0
Number of atoms 22
SMILES C2(=CC=C1OC3=C(OC1=C2)C=CC=C3)Cl
PubChem CID 38252
CAS RN 39227-54-8
Other names 2-chlorooxanthrene • 39227-54-8 • 2-Monochlorodibenzo-p-dioxin • BRN 0176668 • Dibenzo(b,e)(1,4)dioxin, 2-chloro- • Dibenzo-p-dioxin, 2-chloro- • 2-Chloro-dibenzo[b,e][1,4]dioxin • 2-MCDD • AIDS-105037 • AIDS105037 • STK020583 • ZINC02007515 • Dibenzo[b,e][1,4]dioxin, 2-chloro- • 2-CHLORODIBENZO-P-DIOXIN • 2-Chlorodibenzo-4-dioxin • 2-Chlorodibenzo-para-dioxin

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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