C15H16N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)86U3
FormulaC15H16N2OS
IUPAC InChI Key
KQKSZULAIPKDOF-KZUDCZAMSA-N
IUPAC InChI
InChI=1S/C15H17N2OS/c1-9-5-2-3-6-10(9)14-13-11(16-15(19)17-14)7-4-8-12(13)18/h2-3,5-6,13-14,17,19H,4,7-8H2,1H3/t13?,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC1=[N]=C2[C@H]([C@@H](N1)c1ccccc1C)C(=O)CCC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320419
ChEMBL ID 1308469
Visibility Public
Molecule Tags

Force Field Parameters

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 Time9:03:02 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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