Oprozomib | C25H32N4O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MH4M
FormulaC25H32N4O7S
IUPAC InChI Key
AYFSEYGOTZTBFK-CARRNGPLSA-N
IUPAC InChI
InChI=1S/C25H33N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-20H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,20?,25+/m0/s1
IUPAC Name
Common NameOprozomib
Canonical SMILES (Daylight)
COC[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)OC1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]1C=[N]=C(S1)C)COC
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID36811
ChemSpider ID28528375
ChEMBL ID 2103884
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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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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time0:12:27 (hh:mm:ss)

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Calculated Solvation Free Energy

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