C21H21N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J4SL
FormulaC21H21N3OS
IUPAC InChI Key
BCCMOEKGVLNJHQ-JWGURIENSA-N
IUPAC InChI
InChI=1S/C21H21N3OS/c1-16(17-7-9-19(10-8-17)24-11-13-25-14-12-24)22-21-23-20(15-26-21)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b22-16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=N/C1=[N]=[C](=CS1)c1ccccc1)/c1ccc(cc1)N1CCOCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022709
ChEMBL ID 2401951
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 (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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:28:05 (hh:mm:ss)

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