C23H27N3O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)04W8
FormulaC23H27N3O7
IUPAC InChI Key
UXLRWJGCYZWNPG-OIGZEXOISA-N
IUPAC InChI
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,21,27,30-33H,7-8,24H2,1-4H3/b22-16+/t9-,21-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C)c1c2C[C@H]3CC4=C(N(C)C)C(=O)/C(=C(\O)/N)/[C@H](O)[C@@]4(O)C(=C3C(=O)c2c(O)cc1)O
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID699470
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 Time12:39:30 (hh:mm:ss)

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