C19H17N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QQZM
FormulaC19H17N2O
IUPAC InChI Key
PZCQHQHXHWEUQW-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C19H18N2O/c1-19(22,12-21-9-8-20-13-21)16-6-7-18-15(11-16)10-14-4-2-3-5-17(14)18/h2-9,11,13,22H,10,12H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@](c1ccc2c(c1)Cc1c2cccc1)(Cn1cncc1)O
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164123
ChEMBL ID 41619
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:38:29 (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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