C52H88N16O13S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8SMA
FormulaC52H88N16O13S2
IUPAC InChI Key
CFXPSUBMMAHQEV-JEEFTJOLSA-N
IUPAC InChI
InChI=1S/C52H89N16O13S2/c1-28(2)21-35-47(76)65-37(23-30-13-6-5-7-14-30)48(77)62-34(17-12-20-59-52(57)58)43(72)60-32(15-8-10-18-53)44(73)67-39(25-69)50(79)66-38(24-41(56)70)49(78)64-36(22-29(3)4)46(75)61-33(16-9-11-19-54)45(74)68-40(51(80)81)27-83-82-26-31(55)42(71)63-35/h5-7,13-14,28-29,31-40,59,69H,8-12,15-27,53-55,57-58H2,1-4H3,(H2,56,70)(H,60,72)(H,61,75)(H,62,77)(H,63,71)(H,64,78)(H,65,76)(H,66,79)(H,67,73)(H,68,74)(H,80,81)/t31-,32-,33+,34-,35-,36+,37-,38-,39-,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)N)CC(C)C)CCCCN)C(=O)O
Number of atoms171
Net Charge0
Forcefieldmultiple
Molecule ID611326
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 Time0:36:03 (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