C15H22N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0KL7
FormulaC15H22N3O3S
IUPAC InChI Key
DGRWCWKUQHBYIW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H22N3O3S/c1-21-14(20)12-2-4-13(5-3-12)16-15(22)18-8-6-17(7-9-18)10-11-19/h2-5,17,19H,6-11H2,1H3,(H,16,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[NH]1CCN(CC1)C(=S)Nc1ccc(cc1)C(=O)OC
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1719550
ChEMBL ID 1332516
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 Time4:58:06 (hh:mm:ss)

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