C23H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DR6P
FormulaC23H23N3O3
IUPAC InChI Key
SOJNRYBLJMNPPN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H23N3O3/c1-2-16-9-6-10-18-19(15-24-20(16)18)21(27)23(29)26-13-11-25(12-14-26)22(28)17-7-4-3-5-8-17/h3-10,15,24H,2,11-14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cccc2c1[nH]cc2C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID611330
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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