C16H15ClN2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PPNS
FormulaC16H15ClN2S
IUPAC InChI Key
RYBMWOVWDBBANP-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C16H15ClN2S/c17-13-7-3-2-6-12(13)16-19-9-11-5-1-4-8-14(11)18-15(19)10-20-16/h1-8,15-16,18H,9-10H2/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S1C[C@@H]2N([C@@H]1c1c(Cl)cccc1)Cc1c(N2)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323380
ChEMBL ID 1408026
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 Time10:22:31 (hh:mm:ss)

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