C18H17N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NNEH
FormulaC18H17N3O5
IUPAC InChI Key
ZNGDWDIOGGXXJA-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C18H17N3O5/c1-18(11-4-5-14-15(9-11)26-8-7-25-14)16(23)21(17(24)20-18)10-13(22)12-3-2-6-19-12/h2-6,9,19H,7-8,10H2,1H3,(H,20,24)/t18-/m1/s1
IUPAC Name
(5R)-5-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=C1N[C@](C(=O)N1CC(=O)c1ccc[nH]1)(C)c1ccc2c(c1)OCCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734346
ChEMBL ID 1703305
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time2:14:24 (hh:mm:ss)

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