C15H26O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YWA9
FormulaC15H26O
IUPAC InChI Key
FUQAYSQLAOJBBC-NZBPQXDJSA-N
IUPAC InChI
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@]12CCC[C@](C2)(O)[C@@H]2[C@H](CC1)C(C2)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575463
ChEMBL ID 1374805
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:58:27 (hh:mm:ss)

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