C18H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BLEK
FormulaC18H19N3O4
IUPAC InChI Key
VMRMKPQSNYOUMW-RGVLZGJSSA-N
IUPAC InChI
InChI=1S/C18H19N3O4/c1-23-15-5-3-14(4-6-15)19-12-18(22)21-20-11-13-2-7-16-17(10-13)25-9-8-24-16/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)/b20-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NCC(=O)N/N=C/c1ccc2c(c1)OCCO2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824506
ChEMBL ID 3211348
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 Time3:06:24 (hh:mm:ss)

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