C33H37ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P6UL
FormulaC33H37ClN2O4
IUPAC InChI Key
NPMSSJHJPGMEJW-UNMCSNQZSA-N
IUPAC InChI
InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H](Oc1cc(ccc1Cl)Cn1c(C)c(c2c1ccc(c2)C(=O)N[C@H](c1ccc(cc1)C(C)(C)C)C)C)C
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID611334
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 Time0:05:06 (hh:mm:ss)

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