C15H23NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1NWZ
FormulaC15H23NO4
IUPAC InChI Key
YPHMISFOHDHNIV-XPXLGCRWSA-N
IUPAC InChI
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713822
ChEMBL ID 600517
Visibility Public
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1H NMR Spectrum

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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 Time1:10:28 (hh:mm:ss)

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