C20H20ClN3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IQJU
FormulaC20H20ClN3O3S
IUPAC InChI Key
ZVLUBYGKTDUVOY-LDADJPATSA-N
IUPAC InChI
InChI=1S/C20H23ClN3O3S/c1-26-12-18(19(25)27-2)17-6-4-3-5-15(17)13-28-20(22)24-23-11-14-7-9-16(21)10-8-14/h3-10,12,23-24H,11,13,22H2,1-2H3/b18-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO/C=C(\c1ccccc1CSC(=[NH2])NNCc1ccc(cc1)Cl)/C(=O)OC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID612435
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 Time7:29:35 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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