C16H20FN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NJXS
FormulaC16H20FN3O3
IUPAC InChI Key
WTIYKUJNIGIDDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20FN3O3/c17-13-6-2-1-5-12(13)16(23)19-11-14(21)18-8-4-10-20-9-3-7-15(20)22/h1-2,5-6H,3-4,7-11H2,(H,18,21)(H,19,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CNC(=O)c1ccccc1F)NCCCN1CCCC1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734419
ChEMBL ID 1705010
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 Time2:43:20 (hh:mm:ss)

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