C14H16N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B3RW
FormulaC14H16N2O2S
IUPAC InChI Key
PQCIJOZZODUDKT-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H17N2O2S/c17-14(18)10-1-2-13-11(7-10)8-12(19-13)3-5-16-6-4-15-9-16/h4,8-10H,1-3,5-7H2,(H,17,18)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1Cc2cc(sc2CC1)CCN1C=[N]=CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304252
ChEMBL ID 23088
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:12:43 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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