ArticleScientific data2025
A database of steric and electronic properties of heteroaryl substituents.
Article in Scientific data, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed.
- Phthalazine scaffolds in medicinal chemistry: a review of their synthesis, versatility, and pharmacological significance.Molecular diversity · 2026Review
- Data-Driven Approach to Understanding Tetrabutylammonium Decatungstate-Catalyzed C(spAngewandte Chemie (International ed. in English) · 2026Article
- Shape-Conserving Atom Replacements.Chemical reviews · 2026Review
- A database of steric and electronic properties of heteroaryl substituents.Scientific data · 2025Article
- A Predictive Model for Thiol Reactivity ofJournal of medicinal chemistry · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
Heteroaryl substituents are important building blocks of functionalized organic compounds in drug discovery, materials science, and catalysis. Quantitative descriptions of steric and electronic properties of heteroaryl substituents are essential in establishing structure-activity relationships and predicting reactivity and properties of heteroaromatic compounds. We introduce HArD, the HeteroAryl Descriptors database, comprising DFT-computed steric and electronic descriptors of >31,500 heteroaryl substituents. The database features heteroaryl substituents comprising 5- and 6-membered rings as well as 5,6- and 6,6-fused ring systems. Different regioisomers and additional substituents on the heteroaromatic ring were included to describe the diverse chemical space of heteroaryl substituents. The database includes 65 descriptors such as buried volume and Sterimol parameters to describe steric effects, atomic charges and HOMO/LUMO coefficients and energies to describe electronic effects, and Harmonic Oscillator Model of Aromaticity (HOMA) values describing aromaticity. In addition, we developed Hammett-type heteroaryl substituent constants (σ
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Registered trials
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