Package name: naphthalen-2-ylmethanol

Package ID: 507
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:11
Modified at 2016-09-03 23:05:11

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 23:05:11 | Modified at 2016-09-03 23:05:11 | [download zip]
Type Description Hash (SHA1)
Topology 2NA.itp 17c84e027534113367fceae71372cf548858713b
Structure 2NA.pdb 856926943fa2ecf9059620a2ccd5d2876c9d97fe

Compound details
Ligand code 2NA
Molecule identifier E508446065678C31
Displayed name naphthalen-2-ylmethanol
Canonical IUPAC name naphthalen-2-ylmethanol
Formula C11H10O
Molecular weight 158.20
Charge 0
Number of atoms 22
SMILES OCC2=CC=C1C=CC=CC1=C2
PubChem CID 74128
CAS RN —
Other names naphthalen-2-ylmethanol • 2-naphthylmethanol • 1592-38-7 • (2-Naphthyl)methanol • 2-Hydroxymethylnaphthalene • 2-Naphthalenemethanol • C02909 • CHEBI:27615 • naphthalen-2-yl-methanol • NSC 408615 • 187313_ALDRICH • (naphthalen-2-yl)methanol • ZINC00968147 • c0700 • NSC408615 • InChI=1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H

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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