C23H25N9O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SFPH
FormulaC23H25N9O
IUPAC InChI Key
RJFXHYCUZIZYLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18,27H,7-10,14-15,24H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[CH]=[N]=CC(=[N]=1)[C]1=CN2C=[CH]=[N]=C2C(=[N]=1)Nc1ccc(cc1)N1CCN(CC1)C1COC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568892
ChEMBL ID 3986824
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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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 Time4 days, 14:40:07 (hh:mm:ss)

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