C84H136N6O62 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typesugar
Residue Name (RNME)1C7J
FormulaC84H136N6O62
IUPAC InChI Key
RDUPXSKIKTZZLY-UGECALQMSA-N
IUPAC InChI
InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O)O)O)O)NC(=O)C
Number of atoms288
Net Charge-2
Forcefieldmultiple
Molecule ID364859
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 Time5:44:14 (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