C18H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EQWA
FormulaC18H21NO5
IUPAC InChI Key
MWLRAVUXLHMDHR-VBQJREDUSA-N
IUPAC InChI
InChI=1S/C18H21NO5/c20-18(12-3-4-15-16(5-12)24-10-23-15)19-6-17(22-7-11-1-2-11)13-8-21-9-14(13)19/h3-5,11,13-14,17H,1-2,6-10H2/t13-,14+,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1C[C@@H]([C@@H]2[C@H]1COC2)OCC1CC1)c1ccc2c(c1)OCO2
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID1893067
ChEMBL ID 3441183
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:34:09 (hh:mm:ss)

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