Molecule Type | heteromolecule |
Residue Name (RNME) | 2QLV |
Formula | C64H69N9O15S |
IUPAC InChI Key | GWAUSNZZZPMRET-AIZAZPTRSA-N |
IUPAC InChI | InChI=1S/C64H69N9O15S/c74-35-53-63(87)73-54(36-89)64(88)71-52(34-55(78)79)62(86)70-51(33-42-20-26-45(77)27-21-42)60(84)69-50(32-41-18-24-44(76)25-19-41)59(83)68-49(31-40-16-22-43(75)23-17-40)58(82)66-46(28-37-10-4-1-5-11-37)56(80)65-47(29-38-12-6-2-7-13-38)57(81)67-48(61(85)72-53)30-39-14-8-3-9-15-39/h1-27,46-54,74-77,89H,28-36H2,(H,65,80)(H,66,82)(H,67,81)(H,68,83)(H,69,84)(H,70,86)(H,71,88)(H,72,85)(H,73,87)(H,78,79)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O |
Number of atoms | 158 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309868 |
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 | 0:19:37 (hh:mm:ss) |
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