C16H18N4O9S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PRJ7
FormulaC16H18N4O9S
IUPAC InChI Key
OJNNLSXXYPZIDT-HSMHQDCBSA-N
IUPAC InChI
InChI=1S/C16H20N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-3,10,12-14,16,19,21-24H,4-6H2,(H,18,25)/t10-,12+,13-,14+,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@H](OCC2=NNN(C2)c2ccc3c(c2)S(=O)(=O)NC3=O)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID33331
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 days, 9:05:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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