C18H19FN4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QNYO
FormulaC18H19FN4S
IUPAC InChI Key
HVZVGRPDCMEIIP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19FN4S/c19-14-6-4-13(5-7-14)12-20-16-15-8-11-24-17(15)22-18(21-16)23-9-2-1-3-10-23/h4-8,11,20H,1-3,9-10,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNC1=[N]=[C](=[N]=[C]2=C1C=CS2)N1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755133
ChEMBL ID 3357721
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:32:02 (hh:mm:ss)

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