Molecule Type | heteromolecule |
Residue Name (RNME) | 40F4 |
Formula | C60H82N10O30 |
IUPAC InChI Key | KQMDNHQJQHWWPP-KNFGGXPDSA-N |
IUPAC InChI | InChI=1S/C60H92N10O30/c1-22(52(83)84)4-33(53(85)86)11-25(44(63)75)8-30(49(68)80)17-39(59(97)98)20-37(57(93)94)14-26(45(64)76)6-24(43(62)74)7-27(46(65)77)15-38(58(95)96)21-40(60(99)100)18-32(51(70)82)10-29(48(67)79)13-35(55(89)90)12-28(47(66)78)9-31(50(69)81)16-36(56(91)92)19-34(54(87)88)5-23(42(61)73)2-3-41(71)72/h22-40H,2-21H2,1H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H2,67,79)(H2,68,80)(H2,69,81)(H2,70,82)(H,71,72)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C |
Number of atoms | 182 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 253381 |
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 | 2:00:13 (hh:mm:ss) |
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