Molecule Type | heteromolecule |
Residue Name (RNME) | 8SMA |
Formula | C52H88N16O13S2 |
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 atoms | 171 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611326 |
Visibility | Public |
Molecule Tags |
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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 |
Current Processing State | Completed |
Total Processing Time | 0:36:03 (hh:mm:ss) |
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