Candesartan | C24H20N6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NULU
FormulaC24H20N6O3
IUPAC InChI Key
HKYWZYZKHSJQLS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H21N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13,21H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
IUPAC Name
Common NameCandesartan
Canonical SMILES (Daylight)
CCOC1=[N]=C2C(=C(C=CC2)C(=O)O)N1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID313661
ChemSpider ID2445
ChEMBL ID 1016
Clinial Phase (ChEMBL) 3
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 Time34 days, 22:59:59 (hh:mm:ss)

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