C17H20N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QKYY
FormulaC17H20N3O3S
IUPAC InChI Key
LKICQWBCUWCVLJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N3O3S/c1-2-20-14-6-7-15(24(22,23)19-10-8-18-9-11-19)12-4-3-5-13(16(12)14)17(20)21/h3-7H,2,8-11,18H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c2ccc(c3c2c(c1=O)ccc3)S(=O)(=O)N1CC[NH2]CC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1734307
ChEMBL ID 1702673
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 Time2:15:44 (hh:mm:ss)

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