C17H20FN3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IVVB
FormulaC17H20FN3S
IUPAC InChI Key
HMQNNONMKZWJAI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20FN3S/c1-12(2)22-16-11-15(21-9-3-4-10-21)19-17(20-16)13-5-7-14(18)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(S[C]1=CC(=[N]=[C](=[N]=1)c1ccc(cc1)F)N1CCCC1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1579191
ChEMBL ID 1453758
Visibility Public
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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 Time3:54:28 (hh:mm:ss)

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