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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2017139
CHEMBL2017139
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H45O6PS

Additional synonyms for CHEMBL2017139 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
Standard InChI InChI=1S/C22H45O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key AYKYANCQUONAPE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2017139

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
468.6 468.2674 6.85 22 82.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.08 - 7.74 3.31 0 30 0.08

Structural Alerts

There are 24 structural alerts for CHEMBL2017139. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AYKYANCQUONAPE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2017139



BindingDB 50381022
PubChem 46223906

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AYKYANCQUONAPE-UHFFFAOYSA-N spacer
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