C17H19N7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T8B0
FormulaC17H19N7
IUPAC InChI Key
ZGHSMZBVVLLSNS-ARLHGKGLSA-N
IUPAC InChI
InChI=1S/C17H20N7/c18-6-5-14(11-3-1-2-4-11)24-9-12(8-22-24)16-13-7-15(19)23-17(13)21-10-20-16/h7-11,13-14,23H,1-5,19H2/t13?,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC[C@@H](n1ncc(c1)C1=[N]=[CH]=[N]=C2[C@@H]1C=C(N2)N)C1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID458722
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 Time17:27:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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