Molecule Type | heteromolecule |
Residue Name (RNME) | CDP0 |
Formula | C105H130N10O40 |
IUPAC InChI Key | LYRALIWLKQAKKC-DCDLIHRHSA-N |
IUPAC InChI | InChI=1S/C105H140N10O40/c116-96(117)76-36-66(46-106-76)136-1-11-146-86-26-57-22-59-29-91(151-16-6-141-71-41-81(101(126)127)111-51-71)61(31-90(59)150-15-5-140-70-40-80(100(124)125)110-50-70)24-63-33-95(155-20-10-145-75-45-85(105(134)135)115-55-75)65(35-94(63)154-19-9-144-74-44-84(104(132)133)114-54-74)25-64-34-92(152-17-7-142-72-42-82(102(128)129)112-52-72)62(32-93(64)153-18-8-143-73-43-83(103(130)131)113-53-73)23-60-30-88(148-13-3-138-68-38-78(98(120)121)108-48-68)58(28-89(60)149-14-4-139-69-39-79(99(122)123)109-49-69)21-56(86)27-87(57)147-12-2-137-67-37-77(97(118)119)107-47-67/h26-35,66-85,106-115H,1-25,36-55H2,(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H]1NC[C@@H](C1)OCCOc1cc2Cc3cc(OCCO[C@H]4CN[C@@H](C4)C(=O)O)c(cc3OCCO[C@H]3CN[C@@H](C3)C(=O)O)Cc3cc(OCCO[C@H]4CN[C@@H](C4)C(=O)O)c(cc3OCCO[C@H]3CN[C@@H](C3)C(=O)O)Cc3c(cc(Cc4c(cc(Cc1cc2OCCO[C@H]1CN[C@@H](C1)C(=O)O)c(OCCO[C@H]1CN[C@@H](C1)C(=O)O)c4)OCCO[C@H]1CN[C@@H](C1)C(=O)O)c(OCCO[C@H]1CN[C@@H](C1)C(=O)O)c3)OCCO[C@H]1CN[C@@H](C1)C(=O)O |
Number of atoms | 285 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 246962 |
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 | 0:34:32 (hh:mm:ss) |
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