C16H23FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W9XD
FormulaC16H23FN3O
IUPAC InChI Key
WPALSBCIPZAQAP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H23FN3O/c17-13-2-1-3-14(12-13)19-15(21)20-10-6-16(7-11-20)4-8-18-9-5-16/h1-3,12H,4-11,18H2,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)NC(=O)N1CCC2(CC1)CC[NH2]CC2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1727280
ChEMBL ID 1495251
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time4:43:28 (hh:mm:ss)

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