C15H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z0AP
FormulaC15H22N2O4
IUPAC InChI Key
XXVVDFLXGRVOFK-MXYBEHONSA-N
IUPAC InChI
InChI=1S/C15H22N2O4/c18-9-12-15(21)14(20)11(17-12)8-16-13(19)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-15,17-18,20-21H,6-9H2,(H,16,19)/t11-,12+,14+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1N[C@H]([C@H]([C@H]1O)O)CNC(=O)CCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754981
ChEMBL ID 3350088
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:36:03 (hh:mm:ss)

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