C16H24N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0USB
FormulaC16H24N4O3S
IUPAC InChI Key
WAMSRMUXQPANBA-XSUJLISDSA-N
IUPAC InChI
InChI=1S/C16H24N4O3S/c17-13(21)11-4-8-24-12-9-16(15(23)20(11)12)5-2-7-19(16)14(22)10-3-1-6-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
IUPAC Name
(4R,7R,8aR)-6-oxo-1'-[(2S)-pyrrolidine-2-carbonyl]spiro[3,4,8,8a-tetrahydro-2H-pyrrolo[5,1-b][1,3]thiazine-7,2'-pyrrolidine]-4-carboxamide
Common Name
Canonical SMILES (Daylight)
NC(=O)[C@H]1CCS[C@H]2N1C(=O)[C@]1(C2)CCCN1C(=O)[C@@H]1CCCN1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048715
ChEMBL ID 156164
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 Time2:48:47 (hh:mm:ss)

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