Cyclobutanol | C4H8O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DJR4
FormulaC4H8O
IUPAC InChI Key
KTHXBEHDVMTNOH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
IUPAC Name
Cyclobutanol
Common NameCyclobutanol
Canonical SMILES (Daylight)
OC1CCC1
Number of atoms13
Net Charge0
Forcefieldmultiple
Molecule ID35239
ChemSpider ID68700
ChEMBL ID 449234
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Time4:45:07 (hh:mm:ss)

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