C17H19N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XZQW
FormulaC17H19N3S
IUPAC InChI Key
DNCUOZYPBWVLIJ-CJNGLKHVSA-N
IUPAC InChI
InChI=1S/C17H19N3S/c1-12-7-6-10-15(11-12)19-20-16(13(2)18-17(20)21)14-8-4-3-5-9-14/h3-11,13,16,19H,1-2H3,(H,18,21)/t13-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)NN1C(=N[C@@H]([C@H]1c1ccccc1)C)S
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164084
ChEMBL ID 289785
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 Time3:52:05 (hh:mm:ss)

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