C45H74N9O14 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DP28
FormulaC45H74N9O14
IUPAC InChI Key
UIGLVVPICCWQID-WOKVPUGTSA-N
IUPAC InChI
InChI=1S/C45H75N9O14/c1-8-25(6)37(54-43(65)32(20-24(4)5)53-42(64)34(22-36(58)59)51-39(61)29(47)16-17-35(56)57)44(66)48-26(7)38(60)50-33(21-27-12-14-28(55)15-13-27)41(63)52-31(19-23(2)3)40(62)49-30(45(67)68)11-9-10-18-46/h12-15,23-26,29-34,37,55H,8-11,16-22H2,1-7,46-47H3,(H,48,66)(H,49,62)(H,50,60)(H,51,61)(H,52,63)(H,53,64)(H,54,65)(H,56,57)(H,58,59)(H,67,68)/t25-,26-,29-,30-,31-,32-,33-,34-,37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=[O-])O)[NH3+])CC(=O)O)CC(C)C)C)Cc1ccc(cc1)O)CC(C)C
Number of atoms142
Net Charge1
Forcefieldmultiple
Molecule ID249533
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 Time0:33:10 (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