C16H22NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CFES
FormulaC16H22NO4
IUPAC InChI Key
PGBRLTROOLQHSC-CLLJXQQHSA-N
IUPAC InChI
InChI=1S/C16H22NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,17-18H,4-5,8-9H2,1-2H3/t11-,12+,13-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[NH]2C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1575485
ChEMBL ID 1375175
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 Time1:48:59 (hh:mm:ss)

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