C17H24N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3MFK
FormulaC17H24N2O4
IUPAC InChI Key
XWAMSWUKRAIFBR-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-12-8-9-19(11-12)15(21)13-6-4-5-7-14(13)20/h4-7,12,20H,8-11H2,1-3H3,(H,18,22)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OC(C)(C)C)NC[C@H]1CCN(C1)C(=O)c1ccccc1O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031179
ChEMBL ID 3458302
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:02:03 (hh:mm:ss)

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