C21H30N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)MGC9
FormulaC21H30N4O5
IUPAC InChI Key
NGBGDHAXXSDEPU-ZOBUZTSGSA-N
IUPAC InChI
InChI=1S/C21H30N4O5/c1-14-20(28)25(15(2)21(29)30-3)11-7-10-22-13-18(26)24-17(19(27)23-14)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,22H,7,10-13H2,1-3H3,(H,23,27)(H,24,26)/t14-,15-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](N1CCCNCC(=O)N[C@H](C(=O)N[C@H](C1=O)C)Cc1ccccc1)C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID336036
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 Time0:10:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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