C11H16N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VRXU
FormulaC11H16N2O3S
IUPAC InChI Key
PWCRTHWLGXDEIK-NAKRPEOUSA-N
IUPAC InChI
InChI=1S/C11H17N2O3S/c14-5-8-10(15)11(16)9(13-8)6-17-7-1-3-12-4-2-7/h1-4,8-11,14-16H,5-6,13H2/t8-,9-,10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1[NH2][C@H]([C@@H]([C@H]1O)O)CSc1ccncc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231160
ChEMBL ID 310430
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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