C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NP89
FormulaC16H14N2O2S
IUPAC InChI Key
MHMQTYKFLPBZEM-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H14N2O2S/c19-13-9-12(11-5-2-1-3-6-11)10-14(20)15(13)21-16-17-7-4-8-18-16/h1-8,12,19H,9-10H2/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=C(S[C]2=[N]=CC=[CH]=[N]=2)C(=O)C[C@@H](C1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344826
ChEMBL ID 3318527
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 9:46:05 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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