C16H14N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S9EJ
FormulaC16H14N3O
IUPAC InChI Key
LFFHNXDFCYZYMD-UEWDXFNNSA-N
IUPAC InChI
InChI=1S/C16H16N3O/c1-10-13-3-2-12(11-4-6-18-7-5-11)8-14(13)15(9-17)16(20)19-10/h4-7,12-13,20H,2-3,8H2,1H3/t12-,13?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=C2C[C@H](CC[C@@H]2C(=[N]=C1O)C)c1ccncc1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309197
ChEMBL ID 118470
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, 5:47:50 (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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