Package name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Package ID: 2874
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:46
Modified at 2016-09-03 23:10:46

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 23:10:46 | Modified at 2016-09-03 23:10:46 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_084.itp d212ec08504a21ea89dd1ed0eec0b933639c0b21
Structure SAMPL5_084.pdb 9a7a42f1fc2c76f003566a1f876b509a2cd68da7

Compound details
Ligand code UNL
Molecule identifier 0B507CA655D0C10B
Displayed name 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Canonical IUPAC name 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Formula C21H23ClFNO2
Molecular weight 375.87
Charge 0
Number of atoms 49
SMILES C(N2CCC(O)(C1=CC=C(C=C1)Cl)CC2)CCC(C3=CC=C(F)C=C3)=O
PubChem CID 3559
CAS RN 52-86-8
Other names 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one • 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one • 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)butan-1-one • 4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one • 52-86-8 • CAS-52-86-8 • 1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine • 1-Butanone, 4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)- • 4prime-Fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone • 4prime-Fluoro-4-(4-hydroxy-4-(4prime-chlorophenyl)piperidino)butyrophenone • 4prime-Fluoro-4-(4-hydroxy-4-p-chlorophenylpiperidino)butyrophenone • 4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone • 4-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-4prime-fluorobutyrophenone • 4-(4-Hydroxy-4prime-chloro-4-phenylpiperidino)-4prime-fluorobutyrophenone • 5-21-02-00377 (Beilstein Handbook Reference) • Aldo • Aloperidin • Aloperidol • Aloperidolo • Aloperidolo [DCIT] • Aloperidolo [Italian] • BRN 0331267 • Brotopon • Butyrophenone, 4prime-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidino)- • Butyrophenone, 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4prime-fluoro- • CCRIS 1630 • Dozic • EINECS 200-155-6 • Einalon S • Eukystol • Fortunan • Galoperidol • HSDB 3093 • Haldol • Halojust • Halopal • Haloperidol [USAN:BAN:INN:JAN] • Haloperidolum [INN-Latin] • Halopoidol • Keselan • Lealgin compositum • Linton • McN-JR-1625 • Mixidol • NSC 170973 • NSC 615296 • Peluces • Pernox • R 1625 • Serenace • Serenase • Serenelfi • Sernas • Sernel • Ulcolind • Uliolind • gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorbutyrophenone • gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorobutyrophenone • DivK1c_000654 • Prestwick3_000115 • Lopac-H-1512 • BSPBio_002096 • NCGC00015500-01 • Oprea1_509923 • SMR000058303 • SPBio_002069 • BPBio1_001231 • NCGC00023875-08 • NCGC00023875-09 • Spectrum_000861 • NCGC00023875-02 • Tocris-0931 • 4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone • AIDS-001623 • AIDS001623 • Spectrum5_000788 • KBio1_000654 • SPBio_001236 • Spectrum2_001268 • ST5319916 • Biomol-NT_000035 • cMAP_000037 • Lopac0_000583 • SPECTRUM1500325 • KBioSS_001341 • KBio3_001316 • Prestwick0_000115 • KBio3_002869 • KBio2_001341 • KBio2_003909 • KBio2_006477 • QTL1_000042 • MLS000028450 • NINDS_000654 • KBio2_002390 • KBio2_004958 • KBio2_007526 • Probes1_000255 • Probes2_000296 • Spectrum3_000448 • NSC615296 • BPBio1_000144 • D00136 • NCGC00016234-01 • NCGC00023875-05 • Haldol (TN) • NCGC00023875-06 • Haloperidol (JP15/USP/INN) • EU-0100583 • 4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone • 4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone • H1512_SIGMA • KBioGR_002390 • Spectrum4_000570 • Prestwick1_000115 • KBioGR_000980 • BSPBio_000130 • KBioSS_002395 • IDI1_000654 • Prestwick2_000115 • C01814 • Haloperidol • Prestwick_250 • .gamma.-[4-(p-Chlorphenyl)-4-hydroxpiperidino]-p-fluorbutyrophenone • 1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- • 4prime-Fluoro-4-[4-hydroxy-4-(4prime-chlorophenyl)piperidino]butyrophenone • 4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4prime-fluorobutyrophenone • 4-[4-(para-Chlorophenyl)-4-hydroxypiperidino]-4prime-fluorobutyrophenone • Aloperidon • Butyrophenone, 4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4prime-fluoro- • Halol • NSC170973 • R-1625 • WLN: T6NTJ A3VR DF& DQ DR DG

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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