C15H24O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QPL0
FormulaC15H24O
IUPAC InChI Key
OJYKYCDSGQGTRJ-GQYWAMEOSA-N
IUPAC InChI
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
IUPAC Name
(Z)-2-methyl-5-[(1S,4R,6R)-6-methyl-5-methylidene-6-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Common Name
Canonical SMILES (Daylight)
OC/C(=C\CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220222
ChEMBL ID 3586094
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:55:13 (hh:mm:ss)

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