C12H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4C2M
FormulaC12H19NO3
IUPAC InChI Key
NXLBUXOVXDPLTE-LCYFTJDESA-N
IUPAC InChI
InChI=1S/C12H20NO3/c1-3-9(10(14)15)13-11(16)12(2)7-5-4-6-8-12/h13H,3-8H2,1-2H3,(H,14,15)/b13-9-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)/C(=[NH]\C(=O)C1(CCCCC1)C)/CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303754
ChEMBL ID 11831
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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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 Time1 day, 5:56:36 (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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