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Home » DataWarrior » Bug Reports » Deuterium in property calculations (Deuterated molecules give different values for clogP, etc.)
Deuterium in property calculations [message #524] Fri, 12 April 2019 16:19 Go to next message
jenninaj2019 is currently offline  jenninaj2019
Messages: 1
Registered: April 2019
Junior Member
All,

I was surprised that datawarrior's clogP calculator treats a deuterated molecule differently than a protium analog.

A simple example of benzene vs. hexadeuterobenzene:

Total Molweight: 78.11 vs. 84.15 (which is correct)
clogP: 1.66 vs. 0 (which is weird)
clogS: -1.616 vs. -0.53 (which I guess comes from the clogP)
Total Surface Area: 73.26 vs. 32.76 (I agree D is effectively smaller than H but I'm surprised by the magnitude)
Relative PSA 0 vs. 0 (which is correct, although with polar molecules this number differs between the two...which likely comes from the Total Surface Area)

Looking at other methods of calculating logP I see that they ignore the D vs. H and produce identical results. I would fix this myself but I figured this is significant an issue to raise with the community.

Lastly, thanks to everyone involved in the development and support of DW: it's an outstanding piece of work.

Best,
Andy
Re: Deuterium in property calculations [message #526 is a reply to message #524] Sun, 14 April 2019 21:40 Go to previous message
thomas is currently offline  thomas
Messages: 218
Registered: June 2014
Senior Member
Dear Andy,

thank you for reporting. We will fix the problem,

Thomas
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