Molecule Type | heteromolecule |
Residue Name (RNME) | M8TK |
Formula | C104H144N4O16 |
IUPAC InChI Key | VKBYMCRSGUMZPO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C104H146N4O16/c1-13-25-37-53-113-81-65-73(66-82(114-54-38-26-14-2)97(81)121-61-45-33-21-9)105-77-49-50-78-90-89(77)93-91-79(106(102(110)95(93)101(105)109)74-67-83(115-55-39-27-15-3)98(122-62-46-34-22-10)84(68-74)116-56-40-28-16-4)51-52-80-92(91)94(90)96(103(111)107(78)75-69-85(117-57-41-29-17-5)99(123-63-47-35-23-11)86(70-75)118-58-42-30-18-6)104(112)108(80)76-71-87(119-59-43-31-19-7)100(124-64-48-36-24-12)88(72-76)120-60-44-32-20-8/h49-52,65-72,95-96H,13-48,53-64H2,1-12H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCOc1cc(cc(c1OCCCCC)OCCCCC)N1C(=O)C2C(=O)N(c3cc(OCCCCC)c(c(c3)OCCCCC)OCCCCC)c3c4c2c2c1ccc1c2c2c4c(cc3)N(C(=O)C2C(=O)N1c1cc(OCCCCC)c(c(c1)OCCCCC)OCCCCC)c1cc(OCCCCC)c(c(c1)OCCCCC)OCCCCC |
Number of atoms | 268 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363369 |
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 | 1:14:12 (hh:mm:ss) |
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