ConturELN Add-on:
Reaction Manager

ConturELN™ Reaction Manager

Key features:

1. Draw reactions using your favourite chemical drawing tools
2. Stoichiometric tables – automated calculations
3. Direct import of reactants/reagents from database(s)
4. Direct compound registration
5. Structure searchable
6. Supports multi-step synthesis

The reaction section contains a drawing part together with three linked stoichiometry tables for reactants, reagents and products, together with a table for solvents.

The chemistry to be performed can be entered through editing the reaction drawing - by using standard drawing tools such as ISIS Draw or ChemDraw - and/or by entering reactants and products in the

stoichiometric tables. Reagents which by convention are added as text over the arrow in the reaction drawing are added through their table.

Reactants can be entered through a chemical drawing program or imported directly from a database: for example a CIMS (chemical inventory management system). 

Reagents are added from a list of common reagents or are added using their name and molecular weight. The calculations associated with the synthesis are based on the reaction following simple stoichiometry. The base or limiting reactant is marked in the table with a star and this is the reactant to which the molar ratio or number of equivalents of the other reactants and reagents is calculated.  The first reactant in the table is the base reagent unless otherwise marked. The molar ratio of the other reactants/reagents is 1.0 unless otherwise entered. The scales used in the tables can be chosen from mg, grams or kg, µmol, mmol or moles and µL, mL or liters. Columns in the tables can be selected to be visible or not on the experiment page.

Once finished with the reaction, the product can be registered directly from ConturELN into the corporate compound registration system. The compound registration process is configurable to meet each customer’s specific requirements and business rules.

A new reaction section/new experiment can be created where the product of one reaction is automatically entered as a reactant in the next reaction.  In addition, if these are two separate experiments, they become linked automatically through the related experiment section.

All data and chemical structures/reactions contained within the reaction section can be searched using the ConturELN search function.

The main benefits are:

1. Draw chemical structures only once (at most as there is also the possibility of retrieving structures from a database)
2. Molecular weights, amounts, yields calculated automatically – saves time and fewer errors
3. Save time redrawing structures and recalculating amounts for repeat or similar experiments, including scale-up
4. Structure searchable
5. Direct compound registration from ConturELN into the corporate compound database
6. Standard format – easy to read and share information

System requirements:

• ConturELN 3.1
• MDL ISIS/Draw/Base 2.4 and 2.5 or
• CambridgeSoft ChemDraw 9 and 10
• Accord Chemistry Cartridge, ChemAxon JChem Cartridge or MDL Direct.

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