Package name: 1,3-Dicyclohexylurea

Package ID: 1155
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:37
Modified at 2016-09-03 23:06:37

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 23:06:37 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DCW.itp 8f91f20e2fafbeb42b3f015638dbbd6ed2f3bb63
Structure DCW.pdb c546a6428bfa99bbb1d15fd4c50f341d311d73f8

Compound details
Ligand code DCW
Molecule identifier DA8B4F2C1E0361F6
Displayed name 1,3-Dicyclohexylurea
Canonical IUPAC name 1,3-dicyclohexylurea
Formula C13H24N2O
Molecular weight 224.35
Charge 0
Number of atoms 40
SMILES O=C(NC1CCCCC1)NC2CCCCC2
PubChem CID 4277
CAS RN —
Other names 1,3-Dicyclohexylurea • 2387-23-7 • ST5308253 • ZINC00065313 • Oprea1_447813 • EINECS 219-213-7 • NSC 17013 • NSC 30023 • Urea, 1,3-dicyclohexyl- (8CI) • N,Nprime-Dicyclohexylurea • NSC17013 • Urea, 1,3-dicyclohexyl- • Urea, N,Nprime-dicyclohexyl- • ARONIS006041 • NCGC00095983-01 • EU-0099846 • HSCI1_000378 • NSC30023 • D80800_ALDRICH • SPECTRUM1505126

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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