C15H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)06JG
FormulaC15H16N2O2
IUPAC InChI Key
BHIFMMCFHOGAGC-ABAIWWIYSA-N
IUPAC InChI
InChI=1S/C15H16N2O2/c18-14-5-6-15-17(14)11(9-19-15)7-10-8-16-13-4-2-1-3-12(10)13/h1-4,8,11,15-16H,5-7,9H2/t11-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC[C@H]2N1[C@@H](CO2)Cc1c[nH]c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344726
ChEMBL ID 3309700
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 Time15:12:06 (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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