C24H24N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IHMJ
FormulaC24H24N4O4
IUPAC InChI Key
LHSYNZZXBRZZNR-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C24H24N4O4/c1-12-8-13(2)10-14(9-12)28-23(30)19(22(29)27-24(28)31)21-20-16(6-7-25-21)17-11-15(32-3)4-5-18(17)26-20/h4-5,8-11,21,25-26,29H,6-7H2,1-3H3,(H,27,31)/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c1CCN[C@H](c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cc(C)cc(c1)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID613309
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:03 (hh:mm:ss)

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