C22H30N4O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)JQQ8
FormulaC22H30N4O7
IUPAC InChI Key
LXGKTVJDKRXMTM-RDJZCZTQSA-N
IUPAC InChI
InChI=1S/C22H30N4O7/c1-15-21(30)25(14-19(28)32-2)10-7-11-26(22(31)33-3)13-18(27)24-17(20(29)23-15)12-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H,23,29)(H,24,27)/t15-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)N1CCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1)Cc1ccccc1)C)CC(=O)OC
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID335890
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:07:48 (hh:mm:ss)

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