Related Experiment Video
Updated: Sep 3, 2025

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-Condensed Polybenzenoid
Alexandra Wahab1, Lara Pfuderer1, Eno Paenurk1
1Laboratory for Organic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland.
None:
Chemical databases are an essential tool for data-driven investigation of structure-property relationships and for the design of novel functional compounds. We introduce the first phase of the COMPAS Project─a COMputational database of Polycyclic Aromatic Systems. In this phase, we developed two data sets containing the optimized ground-state structures and a selection of molecular properties of ∼34k and ∼9k cata-condensed polybenzenoid hydrocarbons (at the GFN2-xTB and B3LYP-D3BJ/def2-SVP levels, respectively) and placed them in the public domain. Herein, we describe the process of the data set generation, detail the information available within the data sets, and show the fundamental features of the generated data. We analyze the correlation between the two types of computations as well as the structure-property relationships of the calculated species. The data and insights gained from them can inform rational design of novel functional aromatic molecules for use in, e.g., organic electronics, and can provide a basis for additional data-driven machine- and deep-learning studies in chemistry.
More Related Videos
Related Concept Videos
Five-Membered Heterocyclic Aromatic Compounds: Overview
Aromatic Compounds: Overview
In 1825, Faraday...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
Cycloalkanes
The IUPAC nomenclature of cycloalkanes follows similar rules that apply to...
Frost Circles for Different Conjugated Systems

