C17H18N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N0XK
FormulaC17H18N3O
IUPAC InChI Key
YQGQWPCYCWMKNL-BYCMXARLSA-N
IUPAC InChI
InChI=1S/C17H19N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11,14-15H,6-8H2,1H3,(H,18,19)/t11-,14+,15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cn(c2c1cccc2)C)[C@@H]1CC[C@H]2[C@@H](C1)N=CN2
Number of atoms39
Net Charge1
Forcefieldmultiple
Molecule ID615233
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3:39:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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