C17H19N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O0A5
FormulaC17H19N5O
IUPAC InChI Key
UXDBOLRTHDNFLB-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H19N5O/c1-20-9-4-6-15(20)16(23)22-10-3-2-5-14(22)13-7-11-21-12-8-18-17(21)19-13/h4,6-9,11-12,14H,2-3,5,10H2,1H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1cccc1C(=O)N1CCCC[C@@H]1C1=[N]=[C]2=[N]=[CH]=CN2C=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633471
ChEMBL ID 3448858
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 Time1:57:56 (hh:mm:ss)

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