Package name: 2-chlorooxanthrene

Package ID: 95
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:10
Modified at 2016-09-03 23:03:10

Abstract

The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645).

Chemical structure

General view

Detailed view

References

Authors: Beckstein O, Iorga BI
Title: Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2012 May
Volume: 26
Pages: 635-45
DOI: 10.1007/s10822-011-9527-9
Pubmed ID:   22187140
Comments:

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 23:03:10 | Modified at 2016-09-03 23:03:10 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-327.itp 9edcb0d66fe13e46ac6bba744c2545c7baef3f09
Structure xfer3-327.pdb afa0830897455b017f5fdf6e510d317ab7a89644

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 C3(=CC1=C(OC2=C(O1)C=CC=C2)C=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 MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)