C30H29N4O14 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5MJ3
FormulaC30H29N4O14
IUPAC InChI Key
VXVUXQAIPFYEFP-UJCDVANOSA-N
IUPAC InChI
InChI=1S/C30H30N4O14/c1-12(37)45-25-23(39)21(11-36)48-30(24(25)40)47-19(8-31-13-2-4-15-17(6-13)28(43)33-26(15)41)20(10-35)46-22(38)9-32-14-3-5-16-18(7-14)29(44)34-27(16)42/h2-9,19-21,23-25,30,32,35-36,38-40H,10-11H2,1H3,(H,33,41,43)(H,34,42,44)/b22-9+,31-8-/t19-,20-,21+,23-,24-,25-,30+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@H](O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)OC(=O)C)O)/C=Nc1ccc2c(c1)C(=O)NC2=O)O/C(=C/Nc1ccc2c(c1)C(=O)NC2=O)/O
Number of atoms77
Net Charge-1
Forcefieldmultiple
Molecule ID33931
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 Time0:18:36 (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