Package name: Phenylbenzene

Package ID: 2737
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:24
Modified at 2016-09-03 23:10:24

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 23:10:24 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-311.itp eae1f84c3c053909e09015d39eee2d74e473f466
Topology xfer3-311.top 4f7b8f964c2ddf01f459916f12463844d37b6650
Structure xfer3-311.pdb 52f44684af7d1cfb1d780dcb31e59adb605079d3

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 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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