Package name: N-Cyclohexylformamide

Package ID: 1106
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:30
Modified at 2016-09-03 23:06:30

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 23:06:30 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CXF.itp 88a4394974d86f236ebf34d459ec2a99a0a12310
Structure CXF.pdb 5a33dd3f4a85c62bc37dd7ea6ca639b55ade75f2

Compound details
Ligand code CXF
Molecule identifier 9E7EC7C765A506A6
Displayed name N-Cyclohexylformamide
Canonical IUPAC name N-cyclohexylmethanamide
Formula C7H13NO
Molecular weight 127.19
Charge 0
Number of atoms 22
SMILES O=CNC1CCCCC1
PubChem CID 13017
CAS RN 766-93-8
Other names N-Cyclohexylformamide • N-cyclohexylmethanamide • 766-93-8 • N-Cyclohexylformamid • N-Zyklohexylformamid • CXF • InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9 • c0909 • 120685_ALDRICH • Cyclohexylformamide • Formamide, N-cyclohexyl- • Formamidocyclohexane • NSC76127 • AE-646/31212051 • C11519 • NCIOpen2_000858 • 4-12-00-00038 (Beilstein Handbook Reference) • AI3-16743 • BRN 2040181 • NSC 76127 • SBB007682 • CHEBI:17945

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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