C60H95N19O12 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6VYG
FormulaC60H95N19O12
IUPAC InChI Key
XJOJFBIKADKHQZ-UQUJVBERSA-N
IUPAC InChI
InChI=1S/C60H98N19O12/c1-33(2)27-43(74-54(86)46(30-39-31-67-32-70-39)77-57(89)48(36(6)80)79-50(82)40(62)21-15-25-68-59(63)64)55(87)78-47(34(3)4)56(88)76-45(29-38-19-11-8-12-20-38)53(85)75-44(28-37-17-9-7-10-18-37)52(84)71-35(5)49(81)72-41(23-16-26-69-60(65)66)51(83)73-42(58(90)91)22-13-14-24-61/h7-12,17-20,32-36,40-48,67-69,80H,13-16,21-31,61-66H2,1-6H3,(H,71,84)(H,72,81)(H,73,83)(H,74,86)(H,75,85)(H,76,88)(H,77,89)(H,78,87)(H,79,82)(H,90,91)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](CCCNC(=[NH2])N)N)CC1=[N]=CNC1)CC(C)C)Cc1ccccc1)Cc1ccccc1)C)CCCNC(=[NH2])N
Number of atoms186
Net Charge0
Forcefieldmultiple
Molecule ID367062
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 Time1:14:11 (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