C32H36N9O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GN3G
FormulaC32H36N9O5S
IUPAC InChI Key
DITIHDGHMBINKL-JWZJSYBCSA-N
IUPAC InChI
InChI=1S/C32H37N9O5S/c1-40(23-12-8-21(9-13-23)5-3-2-4-20-6-10-22(33)11-7-20)15-14-35-32(47)36-16-24-27(44)28(45-17-25(42)43)31(46-24)41-19-39-26-29(34)37-18-38-30(26)41/h2-13,18-19,24,27-28,31,44H,14-17,33-34H2,1H3,(H,42,43)(H2,35,36,47)/b4-2+,5-3+/t24-,27+,28-,31-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CO[C@@H]1[C@@H](O)[C@H](O[C@H]1N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)CNC(=S)NCCN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)C)O
Number of atoms83
Net Charge-1
Forcefieldmultiple
Molecule ID336069
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:08 (hh:mm:ss)

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