C12H18N6O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)6GP1
FormulaC12H18N6O6
IUPAC InChI Key
YQCHGEGWXGRIGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N6O6/c19-7-1-13-8(20)2-15-10(22)4-17-12(24)6-18-11(23)5-16-9(21)3-14-7/h1-6H2,(H,13,20)(H,14,19)(H,15,22)(H,16,21)(H,17,24)(H,18,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID27523
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 Time11:06:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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