Molecule Type | heteromolecule |
Residue Name (RNME) | T9MW |
Formula | C72H92N14O17S |
IUPAC InChI Key | BPUDNVPIJJSFRA-AWJYRLAYSA-N |
IUPAC InChI | InChI=1S/C72H93N14O17S/c1-5-40(4)60-71(103)83-56(37-87)68(100)84-57(38-104)69(101)80-52(34-44-20-26-47(89)27-21-44)64(96)81-55(36-58(91)92)67(99)85-59(39(2)3)70(102)82-53(35-45-22-28-48(90)29-23-45)65(97)79-51(33-43-18-24-46(88)25-19-43)63(95)78-50(31-41-13-8-6-9-14-41)62(94)76-49(17-12-30-75-72(73)74)61(93)77-54(66(98)86-60)32-42-15-10-7-11-16-42/h6-11,13-16,18-29,39-40,49-57,59-60,75,87-90,104H,5,12,17,30-38,73-74H2,1-4H3,(H,76,94)(H,77,93)(H,78,95)(H,79,97)(H,80,101)(H,81,96)(H,82,102)(H,83,103)(H,84,100)(H,85,99)(H,86,98)(H,91,92)/t40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/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)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](CC)C)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)Cc1ccc(cc1)O |
Number of atoms | 196 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309966 |
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 | 0:46:20 (hh:mm:ss) |
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