C19H15BrN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JDDW
FormulaC19H15BrN2OS
IUPAC InChI Key
UMLLXYBGJNMIJH-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C19H15BrN2OS/c20-14-5-7-15(8-6-14)22-18(13-3-9-16(23)10-4-13)12-17(21-22)19-2-1-11-24-19/h1-11,18,23H,12H2/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C@@H]1CC(=NN1c1ccc(cc1)Br)c1cccs1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763302
ChEMBL ID 3323343
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:48:42 (hh:mm:ss)

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