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The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
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Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
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Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
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Chirality is the most intriguing yet essential facet of nature, governing life’s biochemical processes and precision. It can be observed from a snail shell pattern in a macroscopic world to an amino acid, the minutest building block of life. Most of the snails around the world have right-coiled shells because of the intrinsic chirality in their genes. All the amino acids present in the human body exist in an enantiomerically pure state, except for glycine - the sole achiral amino acid.
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It is essential to understand the difference between chiral and achiral interactions and the implications thereof in optical activity and their applications. Just as our feet, which are chiral, interact uniquely with chiral objects, such as a pair of shoes, but identically with achiral socks, enantiomers of a molecule exhibit different properties only when they interact with other chiral media. An example of a significant implication from this facet is the phenomenon known as optical activity,...
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Chirality02:25

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Chirality is a term that describes the lack of mirror symmetry in an object. In other words, chiral objects cannot be superposed on their mirror images. For example, our feet are chiral, as the mirror image of the left foot, the right foot, cannot be superposed on the left foot.
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Physicochemically Informed Axial Chirality Descriptors Enable Accurate Prediction of Atropisomeric Stability.

Haisong Xu1,2, Tingting Du1,2, Jiali Lin1,2

  • 1Haihe Laboratory of Sustainable Chemical Transformations, Tianjin, 300192, China.

Angewandte Chemie (International Ed. in English)
|December 10, 2025
PubMed
Summary

Predicting atropisomer stability is crucial for drug discovery. A new deep learning model, ACSD-GAT, accurately forecasts rotational barriers using a novel descriptor and graph attention network.

Keywords:
AtropisomersAxial chirality structure descriptorsConfigurational stabilityDeep learningRotational barriers

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Area of Science:

  • Organic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Atropisomers are critical in synthesis and drug discovery.
  • Predicting their configurational stability, dependent on rotational barriers (ΔG‡), remains a challenge for rational design.

Purpose of the Study:

  • To develop a deep learning framework for accurate prediction of atropisomer rotational barriers.
  • To introduce a novel descriptor for axial chirality that captures steric repulsion.

Main Methods:

  • Curated a benchmark dataset of 1015 experimentally measured rotational barriers.
  • Developed a physicochemically informed axial chirality structure descriptor (ACSD).
  • Integrated ACSD with a graph attention network (GAT) for prediction.

Main Results:

  • The ACSD-GAT model achieved high accuracy with R² of 0.91 and RMSE of 2.02 kcal mol⁻¹ on test datasets.
  • The model effectively predicts rotational barriers, crucial for configurational stability.
  • Demonstrated robustness and applicability on pharmaceuticals, molecular switches, and novel atropisomers.

Conclusions:

  • ACSD-GAT provides a reliable method for predicting atropisomer rotational barriers.
  • This framework facilitates the rational design of atropisomers in various chemical applications.
  • The study advances computational approaches in stereochemistry and molecular design.