C15H23NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6L2X
FormulaC15H23NO4
IUPAC InChI Key
IWEZMYBFZCLTBU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H24NO4/c1-10-12(14(17)18)11(13(20-10)15(2,3)4)9-16-5-7-19-8-6-16/h16H,5-9H2,1-4H3,(H,17,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1c(C)oc(c1C[NH]1CCOCC1)C(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735838
ChEMBL ID 1740755
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:38:01 (hh:mm:ss)

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