C23H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O7XH
FormulaC23H23N3O3
IUPAC InChI Key
YDXRPWOXKZZUIA-WMZHIEFXSA-N
IUPAC InChI
InChI=1S/C23H23N3O3/c27-20-23(15-17-9-4-5-10-18(17)25-13-6-11-19(23)25)21(28)26(22(29)24-20)14-12-16-7-2-1-3-8-16/h1-5,7-10,19,29H,6,11-15H2/t19-,23+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=[N]=[C](=O)[C@@]2(C(=O)N1CCc1ccccc1)Cc1ccccc1N1[C@H]2CCC1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID613283
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:03:02 (hh:mm:ss)

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