Tips for Users
ChemicaElectrica Gateway: General Purpose Chemistry Program with a large Chemical Database
ChemicaElectrica Gateway is intended to be a general purpose Chemistry program useful in the internet age. We have especially focused on making the program as flexible as possible by allowing the user to be able to modify almost everything. The program has four key components: a large database of molecules, user modifiable menus, substructure and similarity searching, and a 3-D drawing window. The program calculates dozens of molecular properties from structure . MOPAC and a version of MM2 are included with the program. The program is capable of bringing up internet pages for the molecules in the database in Wikipedia, Google search, catalogs, etc. and also capable of being connected to your internal internet pages.
For teachers and students we envision them linking the curriculum to the menus and icons, creating databases of the compounds, reactions and pathways covered in the lessons, and having the capability of linking it all to what is available on the internet. A one classroom site license is included in every purchase at $129 (you may give the program to every student in one classroom for for one year after purchase (it is theirs forever) OR put it on all the computers in one room forever.)
For researchers we see them being able to do substructure searches of the database, then with one click bring up the molecules found in the search in vendor catalogs, Wikipedia pages or the web pages of the US government.
For people in the corporate world we see them linking the menus and user defined fields to memos, corporate web pages and tables of data about specific compounds and then having a way to do substructure search, similarity search and internet searches on the molecules found in the corporate databases.
For an investor in biopharmaceutical companies, they could search for competitor compounds and then quickly, with one click, do a Google search on all the matches, as well as search Medscape, C & E News and Wikipedia.
For the general public, they can locate compounds found on the labels of household products, get immediate information from the ChemicaElectrica database on the compounds and do an internet search via Google, Wikipedia, the US Government's web site and Medscape (or other site of the user's choosing) quickly.
Another goal is to make this program easy to use and intuitive -- so simple you will never guess the vast amount of work, spanning many years, that went into making it.
Note that this program does not create databases or allow users to add and delete new molecules, though it does allow the user to edit existing data and structures. Database creation requires Molecular Modeling Pro or Molecular Modeling Pro Plus.
See a screen capture.
See a technical description of the program's capabilities.
- Over 9200 molecules
Pharmaceuticals, pesticides, molecules of biological interest,
solvents, surfactants, flavors and fragrances, amino acid library, dyes, industrial gasses, household products, and more. Updated in February, 2013 with all small molecules which received USAN adopted names between 2005 and February of 2013.
- Text fields: Description of uses, trade names, manufacturers, molecular formula, SMILES notation.
Values from the literature: boiling point, melting point, water
solubility, log of the octanol water partition coefficient (Log P),
specific gravity, flash point and more (about 25 fields)
- Calculated fields: over 100 fields calculated from structure. Includes most of the fields calculated by Molecular Modeling Pro.
- Database was created and editied with Molecular Modeling Pro Plus and is fully compatible with MMP and MMP+. You can add, delete and edit molecules from ChemicaElectrica using MMP.
- The program also includes a periodic table with information about the elements.
Two additional databases -- Database 2: 162 sub-structural features,
such as number of amide groups, number of aromatic carbons etc.
Database 3: database containing 3-D distribution of mass and hydrogen
bonding for >95% of the molecules.
Order ChemicaElectrica Gateway from our On-line Store.