C20H29N7O11P2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QCHB
FormulaC20H29N7O11P2S
IUPAC InChI Key
IDLOPUKIYVBXBL-BSVVWIFFSA-N
IUPAC InChI
InChI=1S/C20H29N7O11P2S/c21-18-17-19(23-8-22-18)27(9-24-17)14-5-11(12(36-14)6-35-39(30,31)32)37-40(33,34)38-15(28)4-2-1-3-13-16-10(7-41-13)25-20(29)26-16/h8-14,16H,1-7,21H2,(H,33,34)(H2,25,26,29)(H2,30,31,32)/t10-,11-,12+,13+,14+,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N[C@@H]2[C@H](N1)[C@H](SC2)CCCCC(=O)O[P@@](=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID2048811
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:06:54 (hh:mm:ss)

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