User guide
Rotating a symbol
You can rotate the radical anion, cation, and lone pair symbols around the same end from which they were originally
drawn. For example, the radical cation symbol is rotated and resized from the charge. The Info window shows the
angle that one of the ends of a symbol makes with the X–axis as you rotate.
To rotate a chemical symbol:
1. Select the chemical symbol.
2. Drag the rotation handle on the chemical symbol. See "Rotating objects" on page 41.
Chemical properties
Chemical property prediction is an important feature that ChemBioOffice 13.0 applications support. It enables you to
calculate values for a wide range of methodologies; for example, topological descriptors such as the Weiner index and
Balaban index, thermodynamic descriptors such as solubility, melting and boiling points, and partition coefficients
such as CLogP, properties related to the three-dimensional shape and volume of a chemical such as the Connolly sur-
face area and volume. In total you can calculate more than 100 chemical properties for a given structure.
For a list of properties available in any specific applications, click the respective link below. For more information on
the properties available in any specific applications, see the respective online help available or visit the PerkinElmer
Informatics website.
"Property predictions in ChemBioDraw" on page 136.
"Property predictions in Chem3D" on page 141.
"Property predictions in ChemDraw/Excel" on page 140.
"ChemBioFinder properties" on page 142.
Property predictions in ChemBioDraw
You can enter predicted values for the physical and thermodynamic properties of a chemical structure of up to 100
atoms.
The properties are calculated using the most reliable methods for the given structure. LogP, and CMR values based
on literature values rather than a calculation are included in the report file. The report is produced as a text file and the
information in it can be cut and pasted to other documents like a word document.
A list of all the properties calculated is as follows:
B H P
Boiling point Heat of formation pKa
C
Henry’slaw constant
T
Critical pressure
L
tPSA
Critical temperature
LogP
Critical volume
LogS
ChemBioDraw 13.0
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