C15H21N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KXBC
FormulaC15H21N4O2S
IUPAC InChI Key
SCKLOHXKPFHMHD-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H21N4O2S/c1-3-19-9-11(7-14(19)20)8-18(2)10-13-16-15(17-21-13)12-5-4-6-22-12/h4-6,11,18H,3,7-10H2,1-2H3/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C[C@@H](CC1=O)C[NH](CC1=[N]=[C](=NO1)c1cccs1)C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1572465
ChEMBL ID 1307064
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 Time1:38:37 (hh:mm:ss)

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Calculated Solvation Free Energy

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