C10H20NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZF5E
FormulaC10H20NO4
IUPAC InChI Key
UHGRWJGSWRSKRQ-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H](C(=O)OCC[N+](C)(C)C)C
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID338127
ChEMBL ID 2110902
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time14:55:09 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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