Mar 8 2010
Contents
 
Introduction
How To?
Menu Options
Graphics Tools
Tabs
Selections
Tables
Local DB
Sequences
Homology and Modelling
Working with Chemistry Tools
Chemsitry Menu
 Calculate Properties
 Standardize Table
 Annotate
 Build Prediction Model
 Predict
 Convert Smiles to 2D
 Convert Structure to Smiles
 2D Depiction
 Convert to 3D
 Generate 3D Conformers
 Generate Tautomers
 Convert to Racemic
 Generate Stereoisomers
 Align/Color by 2D Scaffold
 Cluster Set
 Compare Two Sets
 Merge Two Sets
 Sort Table
 Select Duplicates
 Markush
 Enumerate by Scaffold
 R-Group Decomposition
 Enumerate by Reaction
 Superposition
Docking
Ligand Editor
Animations, Slides, & Documents
ActiveICM
Movie Making
Frequently Asked Questions
Tutorials
 
Index
PrevICM User's Guide
12.13 Generate Stereoismers
Next

Theory

Isomers are molecules which have the same chemical formula and sometimes the same kind of bonds but in which the atoms are arranged differently.

Structural isomers have different atom-to-atom connections e.g. propanol (C3H8O or C3H7OH) has two isomers Propan-1-ol and Propan-2-ol.

Diastereomers are not mirror images and have different internal dimensions (e.g. dihedral angles and distances between non-bonded atoms). They can be configurational diastereomers (which can be interconverted only by breaking bonds or by changing the configurations of stereocenters) or conformational diastereomers (which can be interconverted by rotation about bonds - including chair flips or by lone pair inversion .

Enantiomers have identical internal dimensions, and are nonsuperimposable mirror images. Enantiomers can be configurational and conformational.

Enatiomers are distinguished based on the Latin terms for left (sinister) and right (rectus). In some cases where the handedness is unknown a chiral center can be labeled "RS"or unknown.

To enumerate and display in a separate table the stereoisomers of selected compounds.

  • Select the compound(s) in the molecular table. Selected compounds are highlighted in blue.
  • Right click in the table and select the option Chemistry/ Enumerate stereoisomers. Or select the Chemistry menu and choose Generate Stereoisomers. If you generate stereoisomers via the Chemistry menu you will get a dialog box whereby you can run the process in batch mode. There is also an option to color stereoisomers from the same compound with the same color.
  • The compounds will be displayed in a separate molecular table called STEREOISOMERS.

NOTE: Only centers with unknown chirality will be enumerated.


Prev
Convert to Racemic
Home
Up
Next
Align/Color by 2D Scaffold

Copyright© 1989-2008, Molsoft,LLC - All Rights Reserved.
This document contains proprietary and confidential information of Molsoft, LLC.
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.