C12H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XJPR
FormulaC12H18N2O4
IUPAC InChI Key
MJPJIPUOEWMXBJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2O4/c1-8(2)10-9(3)14(18-11(10)15)12(16)13-4-6-17-7-5-13/h8H,4-7H2,1-3H3
IUPAC Name
3-methyl-2-(morpholine-4-carbonyl)-4-propan-2-yl-1,2-oxazol-5-one
Common Name
Canonical SMILES (Daylight)
CC(c1c(=O)on(c1C)C(=O)N1CCOCC1)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID354236
ChEMBL ID 110388
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 Time20:58:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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