C16H23NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AUSF
FormulaC16H23NO3
IUPAC InChI Key
PPQAVRDOPVZEBU-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C16H23NO3/c1-5-14(18)13(11-12-9-7-6-8-10-12)17-15(19)20-16(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755167
ChEMBL ID 3358446
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 Time1:08:41 (hh:mm:ss)

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