C16H17ClN4O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y9V8
FormulaC16H17ClN4O5S
IUPAC InChI Key
WPOPAXFXSKBDLB-ZWNOBZJWSA-N
IUPAC InChI
InChI=1S/C16H18ClN4O5S/c17-11-4-3-9(21(24)25)6-12(11)19-14(22)7-13-15(23)20-16(27-13)18-8-10-2-1-5-26-10/h3-4,6,10,13,18H,1-2,5,7-8H2,(H,19,22)(H,24,25)/t10-,13-/m1/s1
IUPAC Name
N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-5-yl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(C[C@H]1SC(=[N]=[C]1=O)NC[C@H]1CCCO1)Nc1cc(ccc1Cl)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801160
ChEMBL ID 1511076
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:04:04 (hh:mm:ss)

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