C27H25N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UEUS
FormulaC27H25N6O
IUPAC InChI Key
ICCGGEQQNCZPRP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H26N6O/c1-18(34)20-4-7-23-24(8-9-29-25(23)14-20)26-27-30-15-21(16-33(27)17-31-26)19-2-5-22(6-3-19)32-12-10-28-11-13-32/h2-9,14-17,23H,10-13,28H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)C1=CC=C2C(=[N]=CC=C2C2=[N]=CN3C2=[N]=CC(=C3)c2ccc(cc2)N2CC[NH2]CC2)C1
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID229683
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 Time0:03:05 (hh:mm:ss)

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