MolPrime+ provides a number of property calculation features, including numeric descriptors and molecular structure annotations.

Overview

Numeric properties

Valence mistakes

Stereochemistry

Tautomers

Summary

Overview


The MolPrime+ app provides a number of calculation features that can be applied to a selected molecular structure. The calculation panel is accessed from the main menu, which is opened by tapping once on a selected molecule, or using the touch-and-hold gesture:

Selecting the property action button launches the property calculation panel.

Numeric properties


When the property calculation panel is opened, several numeric properties are calculated automatically. These include:

  • Molecular weight
  • Molecular formula
  • Number of heavy atoms
  • Number of potential hydrogen-bond acceptors
  • Number of potential hydrogen-bond donors
  • Number of rotatable bonds

These properties are simple to calculate, and so are done within the client app. Additional properties are available from the MolSync remote procedure call service. These are computed after the More button is pressed:

These calculated properties include:

  • log P (octanol/water coefficient)
  • Molar refractivity
  • Topological polar surface area (TPSA)

Calculation of these additional properties requires an active internet connection. The molecular structure is transmitted to the server located at molsync.com, using plain HTTP.

Valence mistakes


If the molecule has gratuitous valence inconsistencies, they are highlighted in red, e.g.:

This molecule has two major mistakes: the nitrogen atom has a total bond order of 4, and no charge or radical count, which is invalid. There is also a carbon atom that has a total bond order of 5, which is also invalid.

Stereochemistry


Pressing the Stereo button initiates a webservice request, which fills out the Cahn-Ingold-Prelog (CIP) labels for chiral centres and asymmetric alkenes:

Symmetric or otherwise achiral atoms are not labelled, and likewise for aromatic double bonds, or double bonds that have symmetry.

Tautomers


Pressing the Tautomers button acquires a series of alternate structures which can be formed via tautomer shifts. For example, deoxybenzoin:

A single tautomerisation opportunity is discovered, a 1,3-keto/enol transform. The atoms affected are shown with a dotted outline. Any of the groups can be selected: tapping on it will switch the molecule with its corresponding tautomer:

Tautomer transforms are reversible, and can be returned to their prior state by tapping again on the atom group. Molecules with more complex tautomerisation pathways, e.g. xanthine, allow navigation of a graph of tautomerisation:

Summary


MolPrime+ provides property calculation features, based on molecular structures. Some of the properties are calculated within the app itself, while others are accessed by communicating with a web service. The properties include numeric values and atom group properties that are displayed by overlaying onto the structure.

See Also


Mobile Molecular DataSheet (iOS), MolPrime (iOS), MolPrime+, MolSync Remote Procedure Calls, Products, Property Calculations via Open Notebook Science, Searching ChEBI (iPhone), Searching PubChem (BlackBerry)