C14H14N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RXEE
FormulaC14H14N2O4S
IUPAC InChI Key
OHIUOGRCAUCBEU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N2O4S/c1-7(17)8-3-4-11(20-2)9(5-8)6-10-12(18)15-14(21)16-13(10)19/h3-5,10,18-19,21H,6H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S[C]1=[N]=C(O)C(C(=[N]=1)O)Cc1cc(ccc1OC)C(=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326240
ChEMBL ID 1491311
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, 12:58:46 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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