C33H17NS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ISMS
FormulaC33H17NS
IUPAC InChI Key
ZNCMFYVYVOXSGL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C33H18NS/c1-2-27(35-15-1)26-17-22-6-5-21-16-25(18-11-13-34-14-12-18)23-9-7-19-3-4-20-8-10-24(26)33-29(20)28(19)32(23)30(21)31(22)33/h1-11,13-17H,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[N]1=CCC(=CC=1)c1cc2ccc3c4c2c2c1ccc1c2c2c4c(c(c3)c3cccs3)ccc2cc1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID714661
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:02 (hh:mm:ss)

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