The columns with min and max values include minimal
and maximal values related to the conformeric forms of the target molecule. In
case the molecule is flexible (e.g. the chemical provided on Figure 1), the values
are different otherwise the values are same.
Figure 1. Calculated parameters for the flexible chemical
In case the target chemical is presented as a set (tautomeric set, metabolism set, mixture) TB provides min and max values calculated for the tautomeric set (Figure 2).
Figure 2. Calculation of HOMO Energy for tautomeric set
The values outside the brackets depend on the used calculated options. By default as a representative value is taken weighted mean value (Figure 3).
This is due to the fact that the components of the set include
quantities. In case there are no quantities available, it is assumed that the
quantities are equal to 1.