Package name: Phenylbenzene

Package ID: 2669
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:13
Modified at 2016-09-03 23:10:13

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:13 | Modified at 2016-09-03 23:10:13 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-311.itp 2a5f7c36d0f116a093e6170fd97e0742cda8f3a4
Topology xfer3-311.prm 0d3a1128ef831f3107c4bdd6a4677e36a87934ff
Structure xfer3-311.pdb 8cb73d35c6f3114a7caff4da27c6b385f06b0a18

Compound details
Ligand code BNL
Molecule identifier 04F5940B75575A7C
Displayed name Phenylbenzene
Canonical IUPAC name 1,1prime-biphenyl
Formula C12H10
Molecular weight 154.21
Charge 0
Number of atoms 22
SMILES C1(=CC=CC=C1)C2=CC=CC=C2
PubChem CID 7095
CAS RN 92-52-4
Other names Phenylbenzene • 81846-81-3 • 92-52-4 • 68409-73-4 • 56481-93-7 • 72931-46-5 • 35800_RIEDEL • NCGC00091836-01 • NCGC00091836-02 • Aromatic hydrocarbons, biphenyl-rich • AI3-00036 • Biphenyl [BSI:ISO] • CCRIS 935 • CP 390 • Carolid AL • Caswell No. 087 • EINECS 202-163-5 • EPA Pesticide Chemical Code 017002 • FEMA No. 3129 • HSDB 530 • MCS 1572 • NSC 14916 • Tetrosin LY • 1,1prime-Biphenyl • 1,1prime-Diphenyl • Biphenyl • C06588 • Bibenzene • Diphenyl • Lemonene • NSC14916 • PHPH • Phenador-X • WLN: RR • Xenene • LS-1934 • CHEBI:17097 • W312908_ALDRICH • c0371 • 1,1-Biphenyl • InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10 • 1,1prime-Biphenyl, butenylated • 442487_SUPELCO • B34656_SIAL • 297208_SIGMA • Biphenyl-UL-14C

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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