Subject: Re: CCL:Computer programs for estimating pKa values of small values

From: David Gallagher <[email-masked]>
Date: Thu, 17 Oct 2002 13:56:15 -0700

To get the highest accuracy for your particular compounds, you can compute 
pKa using a quantitative structure-property relationship (QSPR) calibrated 
with some examples from your classes of compounds. One of the fastest QSPR 
methods uses the partial charge (from a MOPAC AM1 calculation) of the 
acidic proton. The calculations would take from a few seconds to a few 
minutes each on a Pentium-III based system.

The CAChe Worksystem package automates these calculations and much of the 
QSPR set up. There is an application note on predicting pKa at 
http://www.cachesoftware.com/pdfs/EstpKa.pdf and a multimedia movie about 
QSPR&QSAR at http://www.cachesoftware.com/movies/QSARMovie.exe  An 
alternative but slower method is to compute free energy of de-protonation.

David Gallagher, CAChe Group, Fujitsu.

At 09:42 AM 10/17/2002 -0700, Rami Reddy wrote:
>We are looking for a computer program for estimating pKa values of small
>molecules (MW<500). If you know any good computer program(s), please let me
>know ASAP with all the details.
>
>Thanks,
>M. Rami Reddy
>Tel: (858)-622-3967
>Emal: [email-masked]
>
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==============================================
   David A. Gallagher, C. Chem.
   Vice President, Sales and Marketing
   CAChe Group
   Fujitsu America, Inc.
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