C36H50N18O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EJSX
FormulaC36H50N18O6
IUPAC InChI Key
GPRJXHLXINTQLH-HPMAGDRPSA-N
IUPAC InChI
InChI=1S/C36H56N18O6/c37-27(2-21-8-39-15-45-21)32(56)51-29(4-23-10-41-17-47-23)34(58)53-31(6-25-12-43-19-49-25)36(60)54-30(5-24-11-42-18-48-24)35(59)52-28(3-22-9-40-16-46-22)33(57)50-26(13-55)1-20-7-38-14-44-20/h13-19,26-31H,1-12,37-43H2,(H,50,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)/t26-,27-,28-,29-,30-,31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=[N]=C[NH2]C1)N)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1
Number of atoms110
Net Charge6
Forcefieldmultiple
Molecule ID613204
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:18:04 (hh:mm:ss)

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