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Tetrazole pKa problem
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Paul

Joined: 06 Oct 2010
Posts: 8

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Link to postPosted: Thu Oct 13, 2016 5:48 pmPost subject: Tetrazole pKa problem Reply with quote

I am getting very different answers for a tetrazole pKa depending on which neutral tautomer is specified:

> cxcalc pKa "c1[nH]nnn1"

id    apKa1    apKa2    bpKa1    bpKa2    atoms
1    4.81        -0.85    -5.53    2,5,3

> cxcalc pKa "c1n[nH]nn1"

id    apKa1    apKa2    bpKa1    bpKa2    atoms
1    7.34        -1.52    -4.32    3,4,2

So the 1H tautomer is predicted at 4.81, which is about right, but the 2H tautomer is predicted at 7.3, which is clearly very wrong.  Looks like a bug to me, unless I'm doing something stupid....

Thanks,

Paul

jszegezdi

Joined: 25 Jan 2006
Posts: 34

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Link to postPosted: Fri Oct 14, 2016 2:47 pmPost subject: Reply with quote

Fixed.

The fix will be available in the next patch release.

Paul

Joined: 06 Oct 2010
Posts: 8

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Link to postPosted: Fri Oct 14, 2016 2:54 pmPost subject: Reply with quote

Wow, quick response!  Thanks, look forward to testing....

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Tue Oct 18, 2016 12:04 pmPost subject: Reply with quote

Hi Paul, 

I've tested this issue and the fix will be available in version 16.10.31 the next week. 

Daniel

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