C14H21N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SL5T
FormulaC14H21N3O5
IUPAC InChI Key
USLXQSDJLZPARW-QWRGUYRKSA-N
IUPAC InChI
InChI=1S/C14H21N3O5/c1-9-6-17(13(19)15-12(9)18)11-4-5-16(22-11)7-10-8-20-14(2,3)21-10/h6,10-11H,4-5,7-8H2,1-3H3,(H,15,18,19)/t10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1[nH]c(=O)n(cc1C)[C@@H]1CCN(O1)C[C@H]1COC(O1)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741581
ChEMBL ID 1976842
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time1:48:49 (hh:mm:ss)

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