C12H13NO6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SGB3
FormulaC12H13NO6S
IUPAC InChI Key
HHBHDBRQWYPECD-JFWOZONXSA-N
IUPAC InChI
InChI=1S/C12H13NO6S/c14-7-4-5(11(15)16)10-13(7)8(12(17)18)9(20-10)6-2-1-3-19-6/h5-6,10H,1-4H2,(H,15,16)(H,17,18)/t5-,6-,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1CC(=O)N2[C@@H]1SC(=C2C(=O)O)[C@@H]1CCCO1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230979
ChEMBL ID 308706
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, 5:32:33 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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