C34H37N9O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EENA
FormulaC34H37N9O7S
IUPAC InChI Key
NKPVLMOALJMVIK-HYGDJYMCSA-N
IUPAC InChI
InChI=1S/C34H39N9O7S/c1-42(24-12-8-22(9-13-24)5-3-2-4-21-6-10-23(35)11-7-21)15-14-37-34(51)38-16-25-29(48-17-26(44)45)30(49-18-27(46)47)33(50-25)43-20-41-28-31(36)39-19-40-32(28)43/h2-13,19-20,25,29-30,33H,14-18,35-36H2,1H3,(H,44,45)(H,46,47)(H2,37,38,51)/b4-2+,5-3+/t25-,29-,30-,33-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CO[C@@H]1[C@@H](CNC(=S)NCCN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)C)O[C@H]([C@@H]1OCC(=[O-])O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O
Number of atoms88
Net Charge-2
Forcefieldmultiple
Molecule ID336064
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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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 Time0:12:07 (hh:mm:ss)

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