C41H49N4O12 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WXXZ
FormulaC41H49N4O12
IUPAC InChI Key
IWIXVVAZYJOSKV-DWQWMVPESA-N
IUPAC InChI
InChI=1S/C41H49N4O12/c1-21(34(49)24(4)35(50)26(6)40(57-27(7)48)23(3)30(56-9)13-18-46)11-10-12-22(2)41(55)43-33-28(19-42-45-16-14-44(8)15-17-45)38(53)31-29(20-47)36(51)25(5)37(52)32(31)39(33)54/h13-17,20,23,46,51-54H,1-2,4,10-12,18-19,42H2,3,5-9H3,(H,43,55)/b30-13-,40-26-/t23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C(/[C@@H](/C(=C(/C(=O)C(=C)C(=O)C(=C)CCCC(=C)C(=O)Nc1c(C[NH2]n2ccn(cc2)C)c(O)c2c(c1O)c(O)c(c(c2C=O)O)C)\C)/OC(=O)C)C)\OC
Number of atoms106
Net Charge1
Forcefieldmultiple
Molecule ID1654297
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 Time0:05:45 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use