C19H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EQWB
FormulaC19H18N2O3S
IUPAC InChI Key
NWSLEANMQXXLAC-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H18N2O3S/c1-25-13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSC[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748904
ChEMBL ID 2377702
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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Topology History

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 Time4:46:05 (hh:mm:ss)

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