C18H19N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O1LW
FormulaC18H19N3O2S
IUPAC InChI Key
BSDXRIZJTUWBFM-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-11-6-5-9-21-15(11)19-16-13(17(21)22)10-14(24-16)18(23)20-8-4-3-7-12(20)2/h5-6,9-10,12H,3-4,7-8H2,1-2H3/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1CCCCN1C(=O)C1=CC2=[C](=[N]=c3n(C2=O)cccc3C)S1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734396
ChEMBL ID 1704368
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time1:55:08 (hh:mm:ss)

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