SMILES AND KEYS

INTRODUCTION

A short description will appear here later...

Compounds

• Ibuprofen

• Paracetamol

• Aspirin

• Naproxen

• Drotaverine

• Caffeine

• Capsaicin

• Loratadine

• Menthol

• Nicotine

You need to choose one.

QUEST

Databases

Description will appear here later...

Procedure

1. Open PubChem and find the chosen compound.

2. Find and indicate the following values:

   1. CID

   2. Molecular formula

   3. Molecular weight

   4. SMILES

   5. InChI

   6. InChIKey

   7. XLogP

   8. Hydrogen Bond Donor Count

   9. Hydrogen Bond Acceptor Count

   10. Topological Polar Surface Area (TPSA)

3. For values g–j, give a brief description.

4. Give a brief description of XLogP, Hydrogen Bond Donor Count, Hydrogen Bond Acceptor Count and Topological Polar Surface Area (TPSA)

5. Open ChEMBL and find the same compound

6. Compare the SMILES value with the one presented in PubChem. Is there a difference? What does Canonical SMILES mean?

7. Copy the contents of the Molfile section, paste it into an empty text file, and save it with the extension “.mol”. Use Notepad or, better, Visual Studio Code or any other code editor you are used to or like. Do not save it in an office application such as Microsoft Word or LibreOffice Writer.

8. Upload this file to Google Drive. You will need it later.

9. Enable the 3D view of the molecule. Did the molecule remain flat? Try to recall chemistry (yes, I know it’s hard) and explain why the atoms do not lie in the same plane.

10. Study the Drug Indications section and indicate 5 main uses of the selected substance.

11. Study the Drug Mechanisms section and indicate the main mechanism of action and the target for this substance.

12. Save all answers in one file and upload it to the cloud.

13. 
    

Report formats

md, odt, docx, doc, txt or pdf.

Where to upload

In the Level_0 folder, create a directory with your identifier (last name with initials or username) and place two files there — the .mol file and the report file.

Some second task

It will appear later...

You are provided with:

Procedure

Interpretation of Results

Report formats

Some third task

It will also appear later...

Procedure

Control tests:

Interpretation of Results

Report formats