Package name: 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid

Package ID: 923
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:06
Modified at 2016-09-03 23:06:06

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 23:06:06 | Modified at 2016-09-03 23:06:06 | [download zip]
Type Description Hash (SHA1)
Topology BNA-ion-1.itp d188d3ea1fe819ba7d12600c009ab4bc1443cf69
Structure BNA-ion-1.pdb 213312b8ec6160bcb0b47ad74b65701d8b23f682

Compound details

Ligand code BNA
Molecule identifier 50E2605A57EAB548
Displayed name 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid
Canonical IUPAC name 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid
Formula C24H19O2
Molecular weight 339.41
Charge -1
Number of atoms 45
SMILES C([O-])(=O)C(CC1=CC=CC2=CC=CC=C12)CC3=CC=CC4=CC=CC=C34
PubChem CID 3481676
CAS RN
Other names

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)