C15H24N6O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BDPK
FormulaC15H24N6O4
IUPAC InChI Key
JZPNDMJDVMIRAF-AUTRQRHGSA-N
IUPAC InChI
InChI=1S/C15H25N6O4/c1-8(13(23)16-4)20-15(25)12(5-11-6-17-7-18-11)21-14(24)9(2)19-10(3)22/h7-9,12,17H,5-6H2,1-4H3,(H,16,23)(H,19,22)(H,20,25)(H,21,24)/t8-,9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](C)C(=O)NC)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID307278
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:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 12:02:18 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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