C18H27NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DLPZ
FormulaC18H27NO2
IUPAC InChI Key
SCGHWCFSLIZTRR-CWRNSKLLSA-N
IUPAC InChI
InChI=1S/C18H27NO2/c1-12(2)19-10-13(20)11-21-14-7-8-17-15-5-3-4-6-16(15)18(17)9-14/h7-9,12-13,15-16,19-20H,3-6,10-11H2,1-2H3/t13-,15-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](COc1ccc2c(c1)[C@H]1[C@@H]2CCCC1)CNC(C)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049201
ChEMBL ID 164894
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:17:04 (hh:mm:ss)

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