C19H22FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7V96
FormulaC19H22FN3O
IUPAC InChI Key
HPCSCWZIBQJVKY-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C19H22FN3O/c1-15(17-4-2-3-5-18(17)20)22-10-12-23(13-11-22)19(24)14-16-6-8-21-9-7-16/h2-9,15H,10-14H2,1H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCN(CC1)[C@@H](c1ccccc1F)C)CC1=CC=[N]=[CH]=C1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1964397
ChEMBL ID 3468766
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:02:59 (hh:mm:ss)

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