C19H14F6N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0X8O
FormulaC19H14F6N3
IUPAC InChI Key
IBOAIPFHWHIQFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16F6N3/c20-18(21,22)12-8-11(9-13(10-12)19(23,24)25)16-27-15-6-3-7-26-17(15)28(16)14-4-1-2-5-14/h3,7-10,14H,1-2,4-6H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(c1cc(cc(c1)C1=[N]=C2C(=NC=CC2)N1C1CCCC1)C(F)(F)F)(F)F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755180
ChEMBL ID 3358794
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:26:11 (hh:mm:ss)

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