C15H16N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EGPX
FormulaC15H16N4O
IUPAC InChI Key
NONTWJXPEWIVGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N4O/c1-9-4-5-12(6-13(9)20)18-15-14-11(3)10(2)7-19(14)17-8-16-15/h4-8,18,20H,1-3H3
IUPAC Name
5-[(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-methylphenol
Common Name
Canonical SMILES (Daylight)
Oc1cc(ccc1C)NC1=[N]=[CH]=Nn2c1c(C)c(c2)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358301
ChEMBL ID 186001
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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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 Time1 day, 12:40:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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