C16H17NS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H35I
FormulaC16H17NS
IUPAC InChI Key
UBDQPOLNVONQDR-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H17NS/c1-2-10-17-11-8-14-9-12-18-16(14)15(17)13-6-4-3-5-7-13/h2-7,9,12,15H,1,8,10-11H2/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCN1[C@@H](c2ccccc2)c2c(CC1)ccs2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304181
ChEMBL ID 283104
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, 11:53:00 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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