C28H42N6O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)QXXP
FormulaC28H42N6O16
IUPAC InChI Key
MPHSHASTLQMGQS-DUQPFJRNSA-N
IUPAC InChI
InChI=1S/C28H42N6O16/c1-13(35)30-14(24(41)42)4-9-20(37)32-16(26(45)46)6-11-22(39)34-18(28(49)50)7-12-23(40)33-17(27(47)48)5-10-21(38)31-15(25(43)44)3-8-19(36)29-2/h14-18H,3-12H2,1-2H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t14-,15-,16-,17-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID24739
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 Time6:30:10 (hh:mm:ss)

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