User 021ae227f2

17-10-2010 15:46:46

I would like to know how much caculated values can vary from one software to another. For example, Instant JChem is calculating acceptor hydrogen bonds for alclometasone as 5 however another software which I am using is calculating them as 7. Similarly rotatable bonds are calculated by instantjchem as 8 and by another software as 6. I would like to know where these differences could come from? I think that this values should not change from one software to another....??

Could you please explain me why is like this ???


ChemAxon d76e6e95eb

17-10-2010 17:10:47

Well, I do not know how other software vendors calculate their properties, but I feel responsible for the values provided by ChemAxon. :)

I assume, that you are referring to this compound:

The case seems quite simple, it has 5 oxygen atoms with lone pairs to form strong hydrogen bonds. Chloride is not considered due to its much weaker hydrogen bond forming capability.

This molecule has two rotatable bonds, and that is what I get with Instant JChem. How did you calculate more than 2 rotatable bonds? Which version of the software did you use with which function?