Package name: 6-[(5-chloronaphthalen-1-yl)sulfonylamino]hexylazanium

Package ID: 2583
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:59
Modified at 2016-09-03 23:09:59

Abstract

The topology was generated using MOL2FF.

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 23:09:59 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology WW7-ion-1.itp dcfdb2ecf8a0ed7c8e27614fd09a4f87594bfe49
Structure WW7-ion-1.pdb e665f406923d6ce96d2cff5fbd4887c8a3c6d2c1

Compound details
Ligand code WW7
Molecule identifier 42911295EF58141E
Displayed name 6-[(5-chloronaphthalen-1-yl)sulfonylamino]hexylazanium
Canonical IUPAC name 6-[(5-chloranylnaphthalen-1-yl)sulfonylamino]hexylazanium
Formula C16H22ClN2O2S
Molecular weight 341.88
Charge 1
Number of atoms 44
SMILES [S](=O)(=O)(NCCCCCC[NH3+])C2=C1C=CC=C(C1=CC=C2)Cl
PubChem CID 6993606
CAS RN 61714-27-0
Other names 6-[(5-chloronaphthalen-1-yl)sulfonylamino]hexylazanium • 6-[(5-chloro-1-naphthyl)sulfonylamino]hexylammonium • ZINC01649496

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)

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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