C27H28N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AOOZ
FormulaC27H28N4O2
IUPAC InChI Key
YIZSSRKAWPWUOQ-QFIPXVFZSA-N
IUPAC InChI
InChI=1S/C27H28N4O2/c1-3-31-21-10-7-15(22-6-4-5-11-33-22)12-17(21)24-18-13-28-27(32)25(18)23-16(26(24)31)8-9-20-19(23)14-30(2)29-20/h7,10,12,14,22H,3-6,8-9,11,13H2,1-2H3,(H,28,32)/t22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)[C@@H]1CCCCO1
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID546257
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 Time0:03:01 (hh:mm:ss)

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