C14H14N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2RW2
FormulaC14H14N2O3S2
IUPAC InChI Key
SYXBGZSBANCBJX-JKIOLJMWSA-N
IUPAC InChI
InChI=1S/C14H15N2O3S2/c1-19-8-4-2-7(3-5-8)10-9(12(15)17)6-20-13-11(10)21-14(18)16-13/h2-5,9-11,18H,6H2,1H3,(H2,15,17)/t9-,10+,11?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@@H]1[C@H]2SC(=[N]=C2SC[C@H]1C(=O)N)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323804
ChEMBL ID 1419092
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, 9:00:15 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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