C14H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UE9H
FormulaC14H17N3O
IUPAC InChI Key
PKQKKYYDWMTZCD-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CN=C(N1)[C@H]1CN2CCCc3c2c(O1)ccc3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303828
ChEMBL ID 274784
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 Time1 day, 6:51:15 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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