C16H14N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KMLH
FormulaC16H14N3O
IUPAC InChI Key
YZSBRKXDJAORNK-PZORYLMUSA-N
IUPAC InChI
InChI=1S/C16H16N3O/c1-10-13-8-12(11-4-6-18-7-5-11)2-3-15(13)19-16(20)14(10)9-17/h4-7,12-13,20H,2-3,8H2,1H3/t12-,13?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=C(C)[C@H]2C(=[N]=C1O)CC[C@H](C2)c1ccncc1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309215
ChEMBL ID 422966
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 Time7 days, 5:23:04 (hh:mm:ss)

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