Acetal Hydrolysis Stability Data with Computational Models

A computational chemistry dataset analyzing the acid stability of acetal substructures in drug candidates and herbicides. It includes quantum chemical calculations, transition state energies, and bond length data from the Cambridge Structural Database. The dataset was created by Henry S. Rzepa and is hosted on Papers with Code.

Use Cases

• Predicting oral drug stability based on acetal substructure features mentioned in the description
• Training models to correlate bond length data with hydrolytic stability
• Benchmarking computational methods for transition state energy calculations

Strengths

• Includes specific bond length data (e.g., 1.408Å, Δ=0.0Å) for stable diastereomers
• Provides calculated free energy barriers (ΔG‡298 = 38.2 kcal/mol) for hydrolysis reactions
• References experimental data from herbicide research and the Cambridge Structural Database

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download
• Data may reflect bias inherent to the specific chemical examples studied on Papers with Code

Provenance

Source

Henry S. Rzepa

Collection Method

Computational modeling and analysis of literature and structural database entries