Get Compound Details
pubchem_get_compound_detailsRetrieve detailed chemical compound data from PubChem using CIDs. Access physicochemical properties, molecular structures, drug-likeness assessments, pharmacological classifications, and therapeutic descriptions for batch queries up to 100 compounds.
Instructions
Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), all known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Efficiently batches up to 100 CIDs.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cids | Yes | PubChem Compound IDs to fetch (1-100). Batched efficiently. | |
| properties | No | Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity. | |
| includeDescription | No | Fetch textual description from PUG View (pharmacology, mechanism, therapeutic use). Adds one API call per CID — consider limiting CID count when enabled. | |
| includeSynonyms | No | Fetch all known names and synonyms (trade names, systematic names, registry numbers). | |
| includeDrugLikeness | No | Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties. | |
| includeClassification | No | Fetch pharmacological classification from PUG View: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Adds one API call per CID — consider limiting CID count when enabled. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| compounds | Yes | Compound detail records. |