C14H15N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3XFE
FormulaC14H15N3O2S
IUPAC InChI Key
HGYUIORKCRLWFR-YZIJFISFSA-N
IUPAC InChI
InChI=1S/C14H16N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-4,6-8,11,14,16H,5H2,1-2H3/t11-,14-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc([S@@](=O)C)ccc1[C@H]1N[C@@H]2C(=N1)C=[N]=CC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307247
ChEMBL ID 76989
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, 17:32:29 (hh:mm:ss)

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