C21H27N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8B7Y
FormulaC21H27N3O2S
IUPAC InChI Key
BFMZBVPBQFJFBE-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C21H27N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-9,11,21,23,25H,10,12-16,22H2/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCC[NH]1CCN(C=C1)[C@H]1[NH2]c2ccccc2Sc2c1cccc2
Number of atoms54
Net Charge2
Forcefieldmultiple
Molecule ID606848
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 Time5:09:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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