C16H20N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4QN3
FormulaC16H20N2O5
IUPAC InChI Key
PIZZUDZFWNFURM-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C16H20N2O5/c1-20-13-4-3-11(9-14(13)21-2)12-10-15(23-17-12)16(19)18-5-7-22-8-6-18/h3-4,9,15H,5-8,10H2,1-2H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)C1=NO[C@H](C1)C(=O)N1CCOCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734366
ChEMBL ID 1703899
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:14:05 (hh:mm:ss)

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