C20H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4QFR
FormulaC20H21NO5
IUPAC InChI Key
WFNVELRHTJUUMG-GRNWLOBZSA-N
IUPAC InChI
InChI=1S/C20H21NO5/c1-10(2)18(20(25)26)21-19-16-12(4-3-5-14(16)23)8-13-6-11(9-22)7-15(24)17(13)19/h3-7,10,18,22-24H,8-9H2,1-2H3,(H,25,26)/b21-19-/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cc(O)c2c(c1)Cc1c(/C/2=N/[C@H](C(=O)O)C(C)C)c(O)ccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022676
ChEMBL ID 2397689
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:00 (hh:mm:ss)

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