C17H19NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1RYB
FormulaC17H19NO6
IUPAC InChI Key
BCBUIXJLXRFIBD-TZNOJPMFSA-N
IUPAC InChI
InChI=1S/C17H19NO6/c1-11(17(21)22-2)18-16(20)8-6-13(19)5-3-12-4-7-14-15(9-12)24-10-23-14/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,18,20)/b5-3+/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1ccc2c(c1)OCO2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748936
ChEMBL ID 2381428
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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Current Processing StateCompleted
Total Processing Time2:36:46 (hh:mm:ss)

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