C17H15ClFN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PVJD
FormulaC17H15ClFN4O4S
IUPAC InChI Key
HRWVITHGWQCPNE-LSCFUAHRSA-N
IUPAC InChI
InChI=1S/C17H17ClFN4O4S/c18-9-2-1-3-10(19)8(9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,7,11,13-14,17,24-26H,4-6H2/t11-,13-,14-,17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=NCN=C2SCc1c(F)cccc1Cl
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769985
ChEMBL ID 59683
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 Time3:27:56 (hh:mm:ss)

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