C17H24N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GY4F
FormulaC17H24N2O3
IUPAC InChI Key
FBRLACPKODWZGA-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H25N2O3/c1-3-18(4-2)11-14(20)12-19-10-13(9-17(21)22)15-7-5-6-8-16(15)19/h5-8,10,14,18,20H,3-4,9,11-12H2,1-2H3,(H,21,22)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[NH](C[C@H](Cn1cc(c2c1cccc2)CC(=O)O)O)CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960727
ChEMBL ID 3394762
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:14:02 (hh:mm:ss)

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