C10H11ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FXJ4
FormulaC10H11ClN2O3
IUPAC InChI Key
QCRGHCMKRIGHBQ-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C10H11ClN2O3/c11-7-3-1-2-6(4-7)9(14)13-5-8(12)10(15)16/h1-4,8H,5,12H2,(H,13,14)(H,15,16)/t8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H](CNC(=O)c1cccc(c1)Cl)N
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID606814
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 Time2:39:41 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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