C19H20FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NTUV
FormulaC19H20FN2O3
IUPAC InChI Key
UNOUSYJKLKQYQQ-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C19H20FN2O3/c20-15-6-8-16(9-7-15)21-18(23)12-17-19(24)25-11-10-22(17)13-14-4-2-1-3-5-14/h1-9,17,22H,10-13H2,(H,21,23)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C[C@@H]1C(=O)OCC[NH]1Cc1ccccc1)Nc1ccc(cc1)F
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1805092
ChEMBL ID 1592472
Visibility Public
Molecule Tags

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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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Current Processing StateCompleted
Total Processing Time6:00:03 (hh:mm:ss)

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