C15H18O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)84C3
FormulaC15H18O2
IUPAC InChI Key
OQFRGYCOKGRHSG-WONIAPNHSA-N
IUPAC InChI
InChI=1S/C15H18O2/c16-15-12(10-13-6-3-9-17-13)7-8-14(15)11-4-1-2-5-11/h3,6,9-11,14H,1-2,4-5,7-8H2/b12-10+/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
o1cccc1/C=C\1/C(=O)[C@H](C2CCCC2)CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320392
ChEMBL ID 1308002
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 Time6:24:40 (hh:mm:ss)

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