C21H24N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z104
FormulaC21H24N3S
IUPAC InChI Key
DVASGBNTMWMCSD-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C21H25N3S/c1-15(2)11-12-23-13-14-24-20-17(9-6-10-18(20)22-21(24)25)19(23)16-7-4-3-5-8-16/h3-9,11,19,23,25H,10,12-14H2,1-2H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=CC[NH]1CCN2C3=C([C@@H]1c1ccccc1)C=CCC3=[N]=C2S)C
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2049191
ChEMBL ID 350756
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time4:04:18 (hh:mm:ss)

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