C18H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FUU4
FormulaC18H18N2O5
IUPAC InChI Key
PLDXORSZPDEGOL-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H18N2O5/c1-23-15-8-7-11(9-16(15)24-2)19-18(22)17-10-13(20-25-17)12-5-3-4-6-14(12)21/h3-9,17,21H,10H2,1-2H3,(H,19,22)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)NC(=O)[C@@H]1ON=C(C1)c1ccccc1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727250
ChEMBL ID 1494926
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 Time6:08:06 (hh:mm:ss)

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