C21H22Cl2NO6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KXWR
FormulaC21H22Cl2NO6
IUPAC InChI Key
FMQQTTNSUYEZHV-GVYDCBATSA-N
IUPAC InChI
InChI=1S/C21H24Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16-18H,5,7,10H2,1-4H3/t16-,17?,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC(=O)OCOC(=O)[C@@H]1C(=[N]=C([C@H]([C@H]1c1cccc(c1Cl)Cl)C(=O)OC)C)C
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID606339
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 Time4:43:55 (hh:mm:ss)

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Calculated Solvation Free Energy

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