C15H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LK60
FormulaC15H22N4O2
IUPAC InChI Key
NFDVHJHLHTWYMH-NXVVXOECSA-N
IUPAC InChI
InChI=1S/C15H23N4O2/c1-3-5-9-17-13-8-7-12(19(20)21)11-14(13)18(15(17)16)10-6-4-2/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,20,21)/b16-15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCn1c(=N)n(c2c1cc(cc2)[N+](=O)[O-])CCCC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748871
ChEMBL ID 2377271
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 Time1:22:22 (hh:mm:ss)

Calculated Solvation Free Energy

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