C23H22N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J7H4
FormulaC23H22N4O3
IUPAC InChI Key
ZQSGZPRHFISODW-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C23H22N4O3/c1-12-7-8-14(11-13(12)2)27-22(29)18(21(28)26-23(27)30)20-19-16(9-10-24-20)15-5-3-4-6-17(15)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1C)n1c(=O)[nH]c(c(c1=O)[C@H]1NCCc2c1[nH]c1c2cccc1)O
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID613298
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:08 (hh:mm:ss)

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