C21H18F3N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EAM8
FormulaC21H18F3N3O
IUPAC InChI Key
PIFJQORBLRWRQB-TZHYSIJRSA-N
IUPAC InChI
InChI=1S/C21H19F3N3O/c22-21(23,24)15-5-3-4-14(12-15)20(28)26-16-9-11-27(13-16)19-8-10-25-18-7-2-1-6-17(18)19/h1-8,10,12,16-17H,9,11,13H2,(H,26,28)/t16-,17?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1)C(F)(F)F)N[C@@H]1CCN(C1)C1=CC=[N]=[C]2=CC=CC=C12
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID40263
ChEMBL ID 531095
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 Time15 days, 17:26:35 (hh:mm:ss)

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