Azilsartan | C25H20N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5MRV
FormulaC25H20N4O5
IUPAC InChI Key
ZSXHUZBNSKDEQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H21N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13,21H,2,14H2,1H3,(H,30,31)(H,27,28,32)
IUPAC Name
Common NameAzilsartan
Canonical SMILES (Daylight)
CCOC1=[N]=C2[C@H](N1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)C(=CC=C2)C(=O)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID268789
ChemSpider ID8001032
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:26 (hh:mm:ss)

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