C13H14N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UBE0
FormulaC13H14N4O3S
IUPAC InChI Key
UGZIIPAPBAYBST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14N4O3S/c1-6-9-11(19)15-7(2)16-12(9)21-10(6)13(20)17-4-3-14-8(18)5-17/h3-5H2,1-2H3,(H,14,18)(H,15,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NCCN(C1)C(=O)C1=C(C)C2=[C](=[N]=C(NC2=O)C)S1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID345890
ChEMBL ID 3438891
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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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, 11:25:54 (hh:mm:ss)

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Calculated Solvation Free Energy

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