C16H17ClN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JWB9
FormulaC16H17ClN4O4S
IUPAC InChI Key
AXCVMFAXSHQHGD-NHYWBVRUSA-N
IUPAC InChI
InChI=1S/C16H17ClN4O4S/c1-25-16(22)20-8-11-6-14-13(7-18-19-14)15(9-20)21(11)26(23,24)12-4-2-10(17)3-5-12/h2-5,7,11,15H,6,8-9H2,1H3,(H,18,19)/t11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)N1C[C@@H]2Cc3c([C@H](C1)N2S(=O)(=O)c1ccc(cc1)Cl)cn[nH]3
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713548
ChEMBL ID 585913
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:56:03 (hh:mm:ss)

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