C25H26ClNO8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N5RV
FormulaC25H26ClNO8
IUPAC InChI Key
CJXPPCFXCFCIRY-XLIONFOSSA-N
IUPAC InChI
InChI=1S/C25H26ClNO8/c1-12(2)5-7-14-18(29)10-16(21(26)22(14)27(33)34)24(31)17-11-20(25(3,4)32)35-19-9-13(28)6-8-15(19)23(17)30/h5-6,8-10,17,20,28-29,32H,7,11H2,1-4H3/t17-,20+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=CCc1c(O)cc(c(c1[N+](=O)=[O-])Cl)C(=O)[C@@H]1C[C@H](Oc2c(C1=O)ccc(c2)O)C(O)(C)C)C
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID346024
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 Time0:08:02 (hh:mm:ss)

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