Package name: 1-phenylethenylbenzene

Package ID: 2782
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:32
Modified at 2016-09-03 23:10:32

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:32 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_020_1.itp 5425248c209ab2cef423d75bcd4a28e2baa2f7aa
Topology SAMPL4_020_1.top 7b0eaf7cc7cefe467e10d655b03cd0ca961f1b8f
Structure SAMPL4_020_1.pdb 1496661b3001bbe169b682c248a37d129c0d7fcb

Compound details
Ligand code UNL
Molecule identifier 90D32CC60E7EA402
Displayed name 1-phenylethenylbenzene
Canonical IUPAC name 1-phenylethenylbenzene
Formula C14H12
Molecular weight 180.25
Charge 0
Number of atoms 26
SMILES C1(=CC=CC=C1)C(C2=CC=CC=C2)=C
PubChem CID 10740
CAS RN 530-48-3
Other names 1-phenylethenylbenzene • 1-phenylvinylbenzene • 530-48-3 • ST5406399 • alpha,alpha-Diphenylethylene • D206806_ALDRICH • .alpha.,.alpha.-Diphenylethylene • .alpha.-Methylene-diphenylmethane • .alpha.-Phenylstyrene • 1,1-Diphenylethene • 1,1-Diphenylethylene • Benzene, 1,1prime-ethenylidenebis- • Ethylene, 1,1-diphenyl- • NSC57645 • as-Diphenylethylene • EINECS 208-482-6 • Ethylene, 1,1-diphenyl- (8CI) • NSC 57645 • InChI=1/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H • alpha-Methylene-diphenylmethane • alpha-Phenylstyrene • 42740_FLUKA • AI3-06164

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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