Package name: 2-[di(phenyl)methoxy]-N,N-dimethylethanamine

Package ID: 196
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:51
Modified at 2016-09-03 23:03:51

Abstract

The topology was generated using MOL2FF, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use.

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853
Comments:

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 23:03:51 | Modified at 2016-09-03 23:03:51 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_023_2.itp 9012b7aee9493d2fbf33e6ec86c07aeed4b12b06
Structure SAMPL4_023_2.pdb 1d5b34bc1937732e423309dac4424a9a8b3818c8

Compound details
Ligand code 2PM
Molecule identifier 6E998A41363ACE8A
Displayed name 2-[di(phenyl)methoxy]-N,N-dimethylethanamine
Canonical IUPAC name 2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine
Formula C17H21NO
Molecular weight 255.36
Charge 0
Number of atoms 40
SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
PubChem CID 3100
CAS RN 58-73-1
Other names 2-[di(phenyl)methoxy]-N,N-dimethylethanamine • 2-[di(phenyl)methoxy]-N,N-dimethyl-ethanamine • 2-[di(phenyl)methoxy]ethyl-dimethyl-amine • 58-73-1 • Prestwick3_000065 • BSPBio_000249 • BSPBio_002219 • Spectrum5_000915 • NINDS_000368 • 2-benzhydryloxyethyl-N,N-dimethylammonium • 2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine • nchembio747-comp18 • Diphenylhydramine • NSC665800 • KBioGR_001099 • ST024741 • SPBio_002170 • 2-(Benzhydryloxy)-N,N-dimethylethylamine • 2-(Diphenylmethoxy)-N,N-dimethylethylamine • 4-10-00-00125 (Beilstein Handbook Reference) • Alledryl • Allergical • Amidryl • Antistominum • Antomin • Automin • BRN 1914136 • Bagodryl • Baramine • Benachlor • Benadrin • Benapon • Benodin • Benodine • Benylan • Benzantine • Benzhydramine • Benzhydraminum • Benzhydril • Benzhydroamina • Betramin • CCRIS 1959 • DIPHENHYDRAMINE • Dabylen • Debendrin • Dermistina • Dermodrin • Desentol • Diabenyl • Diabylen • Dibondrin • Difedryl • Difenhidramina [INN-Spanish] • Difenhydramin • Difenidramina [Italian] • Dihidral • Dimedrol base • Diphantine • Diphenhydraminum [INN-Latin] • Drylistan • Dylamon • EINECS 200-396-7 • Etanautine • Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl- • Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl- • Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)- • FAR 90X2 • HSDB 3066 • Histaxin • Hyadrine • Ibiodral • Medidryl • Mephadryl • N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine • N-(Benzhydryloksy-etylo)dwumetyloamina [Polish] • Nausen • Novamina • O-Benzhydryldimethylaminoethanol • PM 255 • Probedryl • S51 • Syntedril • alpha-(2-Dimethylaminoethoxy)diphenylmethane • beta-Dimethylamino-aethyl-benzhydryl-aether [German] • beta-Dimethylaminoethanol diphenylmethyl ether • beta-Dimethylaminoethylbenzhydrylether • NCGC00024414-04 • NCGC00015335-01 • NCI60_022782 • NCGC00024414-05 • Dimehydrinate • N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride • Prestwick0_000065 • DivK1c_000368 • 2PM • DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE • N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE • Spectrum_000980 • Spectrum3_000400 • Oprea1_254625 • NCI60_002916 • Prestwick1_000065 • BPBio1_000275 • Lopac0_000377 • Spectrum4_000520 • 147-24-0 (HYDROCHLORIDE) • 2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride • AIDS-018608 • AIDS018608 • Benadryl (hydrochloride) • KBioSS_001460 • Spectrum2_000961 • KBio1_000368 • KBio3_001439 • SPBio_000961 • KBio2_001460 • KBio2_004028 • KBio2_006596 • Lopac-D-3630 • Prestwick2_000065 • CAS-147-24-0 • NCGC00015335-02 • D00300 • Diphenhydramine (JP15/INN) • Restamin (TN) • IDI1_000368

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

"Blessed is He Who In the Name Of Charity and Good Will Shepherds the Weak Through the Valley Of Darkness, For He is Truly His Brother's Keeper and the Finder Of Lost Children." (Pulp Fiction)