LogP of isomers

I have two isomers and the calculation of Logp give me 2 different results?





Why? In the last version of MarvinBeans (4), the 2 LogP are the same.

Hi,








"Isomer1" and "isomer2" are  tautomers of each others.  Since their structures are different this is why their calculated logP (based on molecular topology) will be different as well.








Identical logP value will be calculated if you switch on the "Take major tautomeric form"  option.








(Please note that your attached files "isomer1" and "isomer2" are identicals.)








Jozsi

sorry i correct isomer2.mol

Hi,





Ok, thanks.





Jozsi

Normally, I calculate Logp with :

 

cxcal -N hi test.sdf logp -p 3

 

I try to add the option M  but it doesn't work.

If I try only :

cxcalc logp -M isomer1.mol

it works but I would like to remove the id

 

cxcalc logp -M N hi isomer1.mol => doesn't work

Ok I find :cxcalc -N hi logp logP -M isomer1.mol -p 3

 

 

correction : cxcalc -N hi logp -M isomer1.mol -p 3

cxcalc -N hi logp -M isomer1.mol -p 3 is correct?

or cxcalc -N hi logp -M true isomer1.mol -p 3 is correct?

Both are correct. In case of [true|false] parameters true can be omitted.

Zsolt

I have problem with the structure joined.

cxcalc -N hi logp -M 2008-10-30_6_L.mol -p 3 => the time of calculation is too long

 

If i remove the "-M", the time of calculation is normal

No idea?

So I remove the option M of my calculation of logP

It is a quite large molecule, and calculating the major tautomer of a large molecule takes time. Without the tautomer calculation (-M option) it is much more faster.

Anyway, it seems the tautomer calculation in this case is really slow, so we will check it.