C27H36N6O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RZ8B
FormulaC27H36N6O8P
IUPAC InChI Key
JAXAXURYSOCNAB-HMAZZVKBSA-N
IUPAC InChI
InChI=1S/C27H36N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,31,34-35H,4-5,13-14,29H2,1-3H3,(H,32,37)/t17-,21+,23-,24+,27+,42-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(COC(=O)[C@H](N[P@](=O)(Oc1ccccc1)OC[C@@H]1O[C@@]([C@H]([C@@H]1O)O)(C#N)C1=CC=C2[N+]1NC=[N]=C2N)C)CC
Number of atoms78
Net Charge1
Forcefieldmultiple
Molecule ID546009
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

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 Time0:09:14 (hh:mm:ss)

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