C23H28N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)08FJ
FormulaC23H28N3O2
IUPAC InChI Key
ZBHHQUXIHPZADB-YZGWKJHDSA-N
IUPAC InChI
InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,11,13,15-17,19-20H,9-10,12,14H2,1-3H3/t17-,19+,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C[C@H]2C(=N[C@@H]([C@@H]2CCN2CCN(C=C2)c2ccccc2)C)C=C1OC
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID603748
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 Time6:13:44 (hh:mm:ss)

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