Package name: 1-(1-Phenylcyclohexyl)piperidine

Package ID: 432
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:01
Modified at 2016-09-03 23:05:01

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 23:05:01 | Modified at 2016-09-03 23:05:01 | [download zip]
Type Description Hash (SHA1)
Topology 1PC-neutral.itp 9f633569c0a6b56830e6b6f3d024c9f8ae6a56be
Structure 1PC-neutral.pdb 02165dd7eb032fb1eeb4314c299ef441761221b5

Compound details

Ligand code 1PC
Molecule identifier 3A885FC1569552A1
Displayed name 1-(1-Phenylcyclohexyl)piperidine
Canonical IUPAC name 1-(1-phenylcyclohexyl)piperidine
Formula C17H25N
Molecular weight 243.39
Charge 0
Number of atoms 43
SMILES C1N(CCCC1)C3(C2=CC=CC=C2)CCCCC3
PubChem CID 6468
CAS RN 77-10-1
Other names 1-(1-Phenylcyclohexyl)piperidine • 77-10-1 • Fenciclidina [INN-Spanish] • Good • Goon • Gorilla biscuits • Green tea leaves • HSDB 6472 • Hog Dust • Horse tracks • Horse tranquilizer • KJ • KW • Kay Jay • Killer weed • LBJ • Magic mist • Mint dew • Mint weed • Mist • Monkey dust • Monkey tranquilizer • PCP (anesthetic) • Peace • Peace weed • Phencyclidinum [INN-Latin] • Piperidine, 1-(1-phenylcyclohexyl)- • Pits • Rocket fuel • Scuffle • Selma • Sheets • Sherman • Snorts • Stardust • Super Kool • Supergrass • Superjoint • Superweed • Surfer • Tranks • Whack • Whacky weed • Wobble weed • Zombie dust • 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE • 1PC • C07575 • Phencyclidine • PDSP2_001658 • PDSP1_001675 • Oprea1_593450 • 5-20-02-00078 (Beilstein Handbook Reference) • Angel hair • Angel mist • Animal tranquilizer • Aurora borealis • BRN 1287039 • Busy bee • CJs • Cadillac • Cl-395 • Crystal • Crystal joints • Cycline • Cyclones • Dust • Embalming fluid

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)