C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RXP9
FormulaC16H15N3O
IUPAC InChI Key
KXZYPUNYRCHGHL-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H15N3O/c1-10-13-8-11(15-4-2-3-7-18-15)5-6-12(13)14(9-17)16(20)19-10/h2-4,7,11,20H,5-6,8H2,1H3/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=[C](=[N]=C(C2=C1CC[C@@H](C2)[C]1=CC=CC=[N]=1)C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309218
ChEMBL ID 118730
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, 7:02:16 (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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