C16H22N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SK84
FormulaC16H22N2O3S
IUPAC InChI Key
KFGUAIOTKZATMD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N2O3S/c1-20-13-10-12-15(11-14(13)21-2)22-18(16(12)19)9-8-17-6-4-3-5-7-17/h10-11H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)sn(c2=O)CCN1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769117
ChEMBL ID 47097
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time3:04:02 (hh:mm:ss)

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