C18H19NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VUYT
FormulaC18H19NO5
IUPAC InChI Key
YEISBJOTHHFANE-NJVUAGGXSA-N
IUPAC InChI
InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2OC(=O)c1c3cc2OCOc2c1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741568
ChEMBL ID 1976572
Visibility Public
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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 Time2:02:25 (hh:mm:ss)

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