C10H16O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8L0P
FormulaC10H16O3
IUPAC InChI Key
MCNDMTUADFMHCH-KTKRTIGZSA-N
IUPAC InChI
InChI=1S/C10H16O3/c1-4-9(11)10(5-2)13-8-7-12-6-3/h4-5,11H,1-2,6-8H2,3H3/b10-9-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOCCO/C(=C(/C=C)\O)/C=C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID355845
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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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:

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Data

Current Processing StateCompleted
Total Processing Time11:07:43 (hh:mm:ss)

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