C18H21FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DT68
FormulaC18H21FN3O
IUPAC InChI Key
VBYUXABXFJQZAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21FN3O/c19-16-9-7-15(8-10-16)13-21-11-4-12-22(14-21)18(23)20-17-5-2-1-3-6-17/h1-3,5-10,21H,4,11-14H2,(H,20,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C[NH]1CCCN(C1)C(=O)Nc1ccccc1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1734312
ChEMBL ID 1702833
Visibility Public
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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 Time2:36:04 (hh:mm:ss)

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