C17H18FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QKQI
FormulaC17H18FN3O3S
IUPAC InChI Key
KLLWWTHHRCGQNT-AQTAGHMSSA-N
IUPAC InChI
InChI=1S/C17H19FN3O3S/c18-12-5-3-11(4-6-12)10-21-16(23)14(15(22)20-17(21)25)9-19-8-13-2-1-7-24-13/h3-6,9,13-14,19H,1-2,7-8,10H2,(H,20,22,25)/b19-9+/t13-,14?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CN1C(=S)NC(=O)[C@@H](C1=O)/C=[NH]/C[C@@H]1CCCO1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727320
ChEMBL ID 1496107
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 0:59:07 (hh:mm:ss)

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