C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S9XP
FormulaC16H15N3O
IUPAC InChI Key
WJBWPYISKDQEPQ-XIKARTHZSA-N
IUPAC InChI
InChI=1S/C16H17N3O/c1-10-14-7-11(12-3-2-6-18-9-12)4-5-13(14)15(8-17)16(20)19-10/h2-3,6,9,11-12,15,20H,4-5,7H2,1H3/t11-,12?,15?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1C(=[N]=C(C2=C1CC[C@H](C2)[C@@H]1C=CC=[N]=C1)C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309219
ChEMBL ID 332162
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 Time7 days, 7:01:40 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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