C43H40N11O10 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FMJT
FormulaC43H40N11O10
IUPAC InChI Key
WHPAXMKRPYRXTM-JAMAKNFTSA-N
IUPAC InChI
InChI=1S/C43H45N11O10/c44-29-11-5-26(6-12-29)3-1-2-4-27-7-15-32(16-8-27)52(18-17-34(55)49-30-13-9-28(10-14-30)43(60)61)19-31-20-53(51-50-31)21-33-38(62-22-35(56)57)39(63-23-36(58)59)42(64-33)54-25-48-37-40(45)46-24-47-41(37)54/h1-16,24-25,33,38-39,42,51H,17-23,44-45H2,(H,49,55)(H,56,57)(H,58,59)(H,60,61)/b3-1+,4-2+/t33-,38-,39-,42-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CO[C@@H]1[C@@H](CN2NN=C(C2)CN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)CCC(=O)Nc2ccc(cc2)C(=[O-])O)O[C@H]([C@@H]1OCC(=O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O
Number of atoms104
Net Charge-3
Forcefieldmultiple
Molecule ID302608
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:28:07 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation