C19H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EA49
FormulaC19H17N3O2S
IUPAC InChI Key
OMASDAROOVOFHG-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C19H17N3O2S/c1-13-11-14-5-2-3-6-16(14)22(13)19(24)12-21-18(23)9-8-15(20-21)17-7-4-10-25-17/h2-10,13H,11-12H2,1H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1Cc2c(N1C(=O)Cn1nc(ccc1=O)c1cccs1)cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633438
ChEMBL ID 3448572
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 Time2:32:38 (hh:mm:ss)

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Calculated Solvation Free Energy

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