C17H23N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V370
FormulaC17H23N3O3S
IUPAC InChI Key
NSMFQXNAGISJKT-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H23N3O3S/c1-23-15-5-3-2-4-14(15)19-7-6-13(9-19)8-18-16(21)10-20-12-24-11-17(20)22/h2-5,13H,6-12H2,1H3,(H,18,21)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1N1CC[C@H](C1)CNC(=O)CN1CSCC1=O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031209
ChEMBL ID 3458548
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:16:04 (hh:mm:ss)

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