C16H17NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7SB5
FormulaC16H17NO
IUPAC InChI Key
PBPJOIVAEQBLNV-BUHQSOCUSA-N
IUPAC InChI
InChI=1S/C16H17NO/c1-16(2)13-9-14(16)15(18)8-12(13)6-5-11-4-3-7-17-10-11/h3-8,10,13-14H,9H2,1-2H3/b6-5+/t13-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C=C(/C=C/C2=CC=[CH]=[N]=C2)[C@@H]2C[C@H]1C2(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341242
ChEMBL ID 2426699
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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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, 0:25:55 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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