CADD course learning (5) -- Construction of chemosynthesis structure with known target (ChemDraw)

CADD Course study （5）-- Construct a known compound structure of the target （ChemDraw）

The software is introduced

Construction of small molecule structure

Introduction to basic tools

Construction of small molecule structure
With compounds Imatinib As an example, build a small molecular structure , First draw the molecular skeleton , Add atomic labels

preservation

preservation ：File-Save Or click the toolbar to save the file as commonly used .cdx Format or .sdf

Calculation of physical and chemical properties of small molecules

View-Show Chemical Properties Window open Chemical Properties window , Selected molecule , Click on Paste The physical and chemical properties of the molecule can be calculated ;Structure–Convert Structure to Name/Convert Name to Structure Name and structure can be mutually converted

brief introduction ：logSw It represents the water solubility index of small molecular compounds .
logsw Smaller means that the water solubility of the compound is lower , The larger represents the higher water solubility of the compound .
logSw<-8 Indicates that the water solubility of the compound is extremely low .
8<logSw<-6 It means that the water solubility of the compound is very low .
-6<logSw<-4 Indicates that the water solubility of the compound is low .
4<logSw<-2 It means that the compound has good water solubility .
2<logSw<0 It indicates that the water solubility of the compound is the best .
logSw>0 It means that the water solubility of the compound is too high .

logP brief introduction ：logP Is the oil-water partition coefficient , Is the logarithm of the partition coefficient ratio of the substance in n-octanol and water .
logP It reflects the distribution of substances in oil-water two phases .logP The bigger the value is. , It means that the more hydrophilic the substance is , That is, the better the water solubility .