C17H19NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3Q5E
FormulaC17H19NO6
IUPAC InChI Key
IKCLPNWUXKBWIB-ZBEGNZNMSA-N
IUPAC InChI
InChI=1S/C17H20NO6/c1-4-16(24-18(20)21)23-17(19)11(2)12-5-6-14-10-15(22-3)8-7-13(14)9-12/h5-11,16H,4H2,1-3H3,(H,20,21)/t11-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H](OC(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C)O[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755140
ChEMBL ID 3357808
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:59:10 (hh:mm:ss)

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