Package name: ANTHRACENE

Package ID: 2723
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:22
Modified at 2016-09-03 23:10:22

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 23:10:22 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_050_1.itp 87f880d20c2bc2e14e3a4ee115d1785fd275cc9a
Topology SAMPL4_050_1.prm 0d3a1128ef831f3107c4bdd6a4677e36a87934ff
Structure SAMPL4_050_1.pdb 9f58603f0c0c1d1d10b1032c9ab28c5da972d06c

Compound details
Ligand code AN3
Molecule identifier A25C6DE7B3DCA1B0
Displayed name ANTHRACENE
Canonical IUPAC name anthracene
Formula C14H10
Molecular weight 178.23
Charge 0
Number of atoms 24
SMILES C12=CC=CC=C1C=C3C(=C2)C=CC=C3
PubChem CID 8418
CAS RN 120-12-7
Other names ANTHRACENE • 120-12-7 • 48647_SUPELCO • Green Oil • AN3 • C14315 • Anthracin • NCGC00163972-01 • NSC7958 • Paranaphthalene • Tetra Olive N2G • WLN: L C666J • 331481_ALDRICH • 48567_SUPELCO • Anthrazen • CHEBI:35298 • A89200_ALDRICH • AI3-00155 • Anthracen [German] • Anthracene oil (coal tar fraction) • Anthracene, pure • Bis-alkylamino anthracene • CCRIS 767 • Coal tar pitch volatiles: anthracene • EINECS 204-371-1 • HSDB 702 • NSC 7958 • 46051_RIEDEL • c0991 • paranaphthalene, anthracin, anthraxcene, green oil, tetra olive n2g • 10580_FLUKA • 40076_SUPELCO • InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10 • Anthracene solution • 141062_SIAL • Anthracen

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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