Package name: ANTHRACENE

Package ID: 806
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:51
Modified at 2016-09-03 23:05:51

Abstract

The topology was generated using MOL2FF.

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 23:05:51 | Modified at 2016-09-03 23:05:51 | [download zip]
Type Description Hash (SHA1)
Topology AN3.itp 4e1c27fd4023eb073a098d422906d7459531848d
Structure AN3.pdb 27f03372a0166a4600581ded8ea149093d24f1a5

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 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

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