C19H23NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GS8M
FormulaC19H23NO4
IUPAC InChI Key
AEGFKXRLKDOCNT-OSRDXIQISA-N
IUPAC InChI
InChI=1S/C19H23NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-18(12)17)8-16(23-2)19(13)24-3/h4-5,8,11-12,14-15,21H,6-7,9H2,1-3H3/t11-,12+,14-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1C[C@H]2[C@@H](C[C@H]1O)Cc1c3=[C]2=[N]=CC=c3cc(c1OC)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016738
ChEMBL ID 2009585
Visibility Public
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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 Time1:52:04 (hh:mm:ss)

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