C17H21N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KWLM
FormulaC17H21N2O4
IUPAC InChI Key
HCWLOJWTXSGNJL-FPCVCCKLSA-N
IUPAC InChI
InChI=1S/C17H21N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,20-22H,8-9,19H2,(H,18,23)/t13-,14-,15-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1[NH2][C@@H]([C@H]([C@H]1O)O)CNC(=O)c1cccc2c1cccc2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1754984
ChEMBL ID 3350093
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 Time3:12:25 (hh:mm:ss)

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