C17H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WVKY
FormulaC17H18N2O5
IUPAC InChI Key
PIKBTSAGBNYQLT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N2O5/c1-19-10-6-5-8(18)7-9(10)13(20)11-12(19)15(22-2)17(24-4)16(23-3)14(11)21/h5-7,21H,18H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)ccc(c1)N
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402195
ChEMBL ID 92505
Visibility Public
Molecule Tags

Format

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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 (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 Time3:33:57 (hh:mm:ss)

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