C15H23N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H8MX
FormulaC15H23N3O4
IUPAC InChI Key
SBVPYBFMIGDIDX-IJLUTSLNSA-N
IUPAC InChI
InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1N(C(=O)[C@@H]2N(C(=O)[C@@H]3NCCC3)CCC2)CCC1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID327329
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 Time21:24:04 (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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