C15H30N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YXF2
FormulaC15H30N7O4
IUPAC InChI Key
UHKYJTYSGGBVMI-ATZCPNFKSA-N
IUPAC InChI
InChI=1S/C15H30N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11,19H,5-7,16-17H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)/t8-,9-,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)CCCNC(=[NH2])N)C
Number of atoms56
Net Charge1
Forcefieldmultiple
Molecule ID1210638
Visibility Public
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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 Time2 days, 12:24:16 (hh:mm:ss)

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