Molecule Type | heteromolecule |
Residue Name (RNME) | 04F7 |
Formula | C59H71N11O20S3 |
IUPAC InChI Key | MQYVKKNHGKPCMJ-HDKAIKTRSA-N |
IUPAC InChI | InChI=1S/C59H71N11O20S3/c60-36-28-92-93-29-46(59(89)90)70-55(85)42(24-48(77)78)66-50(80)39(21-32-11-15-34(73)16-12-32)62-54(84)41(23-47(75)76)65-51(81)40(22-33-13-17-35(74)18-14-33)64-58(88)45(27-91)69-57(87)44(26-72)68-53(83)38(20-31-9-5-2-6-10-31)63-56(86)43(25-71)67-52(82)37(61-49(36)79)19-30-7-3-1-4-8-30/h1-18,36-46,71-74,91H,19-29,60H2,(H,61,79)(H,62,84)(H,63,86)(H,64,88)(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,69,87)(H,70,85)(H,75,76)(H,77,78)(H,89,90)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)CC(=O)O)C(=O)O)N)Cc1ccccc1)CO |
Number of atoms | 164 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306500 |
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 | 0:42:15 (hh:mm:ss) |
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