C10H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)34RT
FormulaC10H22N4O2
IUPAC InChI Key
KIHMZKMJPLPLCS-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C10H22N4O2/c1-12-8(10(16)13-2)5-3-4-6-14-9(15)7-11/h8,12H,3-7,11H2,1-2H3,(H,13,16)(H,14,15)/t8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCC(=O)NCCCC[C@@H](C(=O)NC)NC
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID367017
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 day, 3:28:05 (hh:mm:ss)

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