Package name: 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL

Package ID: 2489
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:44
Modified at 2016-09-03 23:09:44

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 23:09:44 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TN1.itp 424cdbe66e2bc8a2ec3b91e1d48265d2c7b20a31
Structure TN1.pdb 567ddc503a6f0b933b54838c9ba959f31ca14a9d

Compound details
Ligand code TN1
Molecule identifier 449C848B71E782B6
Displayed name 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
Canonical IUPAC name 5,6,7,8-tetrahydronaphthalen-1-ol
Formula C10H12O
Molecular weight 148.20
Charge 0
Number of atoms 23
SMILES OC2=C1CCCCC1=CC=C2
PubChem CID 68258
CAS RN 529-35-1
Other names 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL • tetralin-5-ol • 5-tetralinol • 529-35-1 • InChI=1/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H • TN1 • ZINC03860772 • 1-Naphthalenol, 5,6,7,8-tetrahydro- • 1-Naphthol, 5,6,7,8-tetrahydro- • 5,6,7,8-Tetrahydro-.alpha.-naphthol • 5,6,7,8-Tetrahydro-1-naphthol • 5-Hydroxytetralin • NSC28822 • Tetrahydro-.alpha.-naphthol • 1-Naphthalenol, 5,6,7,8-tetrahydro- (9CI) • 1-Naphthol, 5,6,7,8-tetrahydro- (8CI) • 5,6,7,8-Tetrahydro-alpha-naphthol • EINECS 208-461-1 • NSC 28822 • Tetrahydro-alpha-naphthol (VAN) • T13404_ALDRICH

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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