C17H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UJV0
FormulaC17H20N2O3
IUPAC InChI Key
QZVMUCWFDPWEFA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N2O3/c20-14(13-8-4-3-5-9-13)12-19-15(21)17(18-16(19)22)10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-12H2,(H,18,22)
IUPAC Name
3-(2-oxo-2-phenylethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1)CN1C(=O)NC2(C1=O)CCCCCC2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575457
ChEMBL ID 1374660
Visibility Public
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Format

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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 Time1:14:20 (hh:mm:ss)

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