Package name: 2-Chloro-6-methylaniline

Package ID: 483
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:08
Modified at 2016-09-03 23:05:08

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 23:05:08 | Modified at 2016-09-03 23:05:08 | [download zip]
Type Description Hash (SHA1)
Topology 2CM.itp 617ed2318c786ff5d6fb361ae722400bc533c61d
Structure 2CM.pdb 31b947d406ccce338cd10127e8530ad0efd78f59

Compound details
Ligand code 2CM
Molecule identifier FBDEEC0A7A21601C
Displayed name 2-Chloro-6-methylaniline
Canonical IUPAC name 2-chloranyl-6-methyl-aniline
Formula C7H8ClN
Molecular weight 141.60
Charge 0
Number of atoms 17
SMILES C1(=C(C=CC=C1C)Cl)N
PubChem CID 6897
CAS RN 87-63-8
Other names 2-Chloro-6-methylaniline • 2-CHLORO-6-METHYL-ANILINE • (2-chloro-6-methyl-phenyl)amine • 87-63-8 • WLN: ZR BG F1 • o-Toluidine, 6-chloro- • 2-Amino-3-chlorotoluene • 2-Methyl-6-chloroaniline • 3-Chloro-2-aminotoluene • 6-Chloro-2-toluidine • 4-12-00-01789 (Beilstein Handbook Reference) • 6-CHLORO-2-METHYLANILINE • Benzenamine, 2-chloro-6-methyl- • NSC60121 • Benzenamine, 6-chloro-2-methyl- (9CI) • EINECS 201-759-2 • NSC 60121 • SBB004153 • ZINC00404327 • BRN 0774624 • C51008_ALDRICH • InChI=1/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H • 6-Chloro-o-toluidine • 6-Chloro-o-toluidine [NH2=1] • 6-Chloro-o-toluidine (NH2=1) • 2CM

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

Actions
Documentation
Support

"Is That a Real Poncho ?" (F. Zappa)