C96H155N25O31S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeamino acid
Residue Name (RNME)62TU
FormulaC96H155N25O31S
IUPAC InChI Key
JNBZBMBHEXARTG-IOYOCOGZSA-N
IUPAC InChI
InChI=1S/C96H155N25O31S/c1-48(2)37-64(89(145)116-68(41-73(100)129)93(149)110-60(28-31-77(133)134)82(138)104-44-75(131)121-80(53(9)125)96(152)119-70(46-122)83(139)105-45-76(132)120-79(52(8)124)95(151)106-51(7)81(101)137)103-42-69(50(5)6)117-88(144)63(33-36-153-11)113-85(141)59(22-16-18-35-98)109-87(143)62(29-32-78(135)136)111-84(140)58(21-15-17-34-97)108-86(142)61(27-30-72(99)128)112-92(148)67(39-55-19-13-12-14-20-55)115-90(146)65(38-49(3)4)114-94(150)71(47-123)118-91(147)66(107-74(130)43-102-54(10)126)40-56-23-25-57(127)26-24-56/h12-14,19-20,23-26,48-53,58-71,79-80,103,122-125,127H,15-18,21-22,27-47,97-98H2,1-11H3,(H2,99,128)(H2,100,129)(H2,101,137)(H,102,126)(H,104,138)(H,105,139)(H,106,151)(H,107,130)(H,108,142)(H,109,143)(H,110,149)(H,111,140)(H,112,148)(H,113,141)(H,114,150)(H,115,146)(H,116,145)(H,117,144)(H,118,147)(H,119,152)(H,120,132)(H,121,131)(H,133,134)(H,135,136)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,79-,80-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)[C@H](O)C)CO)[C@H](O)C)CCC(=O)O)CC(=O)N)CC(C)C)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)C)CO)CC(C)C)Cc1ccccc1)CCC(=O)N)CCCCN)CCC(=O)O
Number of atoms308
Net Charge0
Forcefieldmultiple
Molecule ID225981
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 Time6:02:44 (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