C18H27N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66VP
FormulaC18H27N2O
IUPAC InChI Key
RQBRAZXCBOWEQB-OVMOHIIOSA-N
IUPAC InChI
InChI=1S/C18H28N2O/c1-12-2-3-17(21)16(20-12)10-19-11-18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15,21H,2,4-11,19H2,1H3/t13-,14+,15-,18-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=CCC(=[N]=C1C[NH2]C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2028395
ChEMBL ID 3393867
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:30:03 (hh:mm:ss)

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