C21H24ClN2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YLY2
FormulaC21H24ClN2O4S
IUPAC InChI Key
SRDOCCNXQHRGEX-UXHICEINSA-N
IUPAC InChI
InChI=1S/C21H24ClN2O4S/c1-13(25)28-19-20(14-4-7-16(27-3)8-5-14)29-18-12-15(22)6-9-17(18)24(21(19)26)11-10-23-2/h4-9,12,19-20H,10-11,23H2,1-3H3/t19-,20+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2]CCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2c1ccc(c2)Cl)c1ccc(cc1)OC
Number of atoms53
Net Charge1
Forcefieldmultiple
Molecule ID306658
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time9:07:47 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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