C17H21N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)34LD
FormulaC17H21N4O
IUPAC InChI Key
SCUPJWDSDKUEAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22N4O/c18-13-15-17(19-9-12-21-10-5-2-6-11-21)22-16(20-15)14-7-3-1-4-8-14/h1,3-4,7-8,17,19,21H,2,5-6,9-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=[N]=C(O[C@H]1NCC[NH]1CCCCC1)c1ccccc1
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1572414
ChEMBL ID 1305887
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 Time3:08:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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