C14H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SBCE
FormulaC14H17N3O
IUPAC InChI Key
LCUNYPKQCNRBDY-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C14H17N3O/c18-14-16-12-3-1-2-10-6-11(8-17(14)13(10)12)15-7-9-4-5-9/h1-3,9,11,15,18H,4-8H2/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=[N]=[C]2=CC=CC3=C2N1C[C@H](NCC1CC1)C3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303771
ChEMBL ID 276468
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 5:56:03 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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