C21H20N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P9MB
FormulaC21H20N3O4
IUPAC InChI Key
MPNPSJZFFCGMGR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H21N3O4/c1-2-24-12-14(20(27)22-16-5-3-7-18(25)10-16)9-15(13-24)21(28)23-17-6-4-8-19(26)11-17/h3-8,10-13,25-26H,2,9H2,1H3,(H,22,27)(H,23,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C=C(CC(=C1)C(=O)Nc1cccc(c1)O)C(=O)Nc1cccc(c1)O
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID328988
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:

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 Time3 days, 2:34:17 (hh:mm:ss)

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