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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | SWFY |
Formula | C166H273NO101S20 |
IUPAC InChI Key | FONMQFUFOVQPFS-GORVVPBYSA-N |
IUPAC InChI | InChI=1S/C166H333NO101S20/c1-25-167-125(168)147(4,5)124-166(24,145(188)268-103-45-123-288(246,247)248)83-82-165(23,144(187)267-102-44-122-287(243,244)245)81-80-164(22,143(186)266-101-43-121-286(240,241)242)79-78-163(21,142(185)265-100-42-120-285(237,238)239)77-76-162(20,141(184)264-99-41-119-284(234,235)236)75-74-161(19,140(183)263-98-40-118-283(231,232)233)73-72-160(18,139(182)262-97-39-117-282(228,229)230)71-70-159(17,138(181)261-96-38-116-281(225,226)227)69-68-158(16,137(180)260-95-37-115-280(222,223)224)67-66-157(15,136(179)259-94-36-114-279(219,220)221)65-64-156(14,135(178)258-93-35-113-278(216,217)218)63-62-155(13,134(177)257-92-34-112-277(213,214)215)61-60-154(12,133(176)256-91-33-111-276(210,211)212)59-58-153(11,132(175)255-90-32-110-275(207,208)209)57-56-152(10,131(174)254-89-31-109-274(204,205)206)55-54-151(9,130(173)253-88-30-108-273(201,202)203)53-52-150(8,129(172)252-87-29-107-272(198,199)200)51-50-149(7,128(171)251-86-28-106-271(195,196)197)49-48-148(6,127(170)250-85-27-105-270(192,193)194)47-46-146(2,3)126(169)249-84-26-104-269(189,190)191/h189-248H,25-124H2,1-24H3,(H,167,168)/t148-,149+,150-,151+,152-,153+,154-,155-,156+,157-,158-,159+,160-,161+,162-,163+,164-,165-,166+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCNC(=O)C(C[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CC[C@@](C(=O)OCCCS(O)(O)O)(CC[C@](C(=O)OCCCS(O)(O)O)(CCC(C(=O)OCCCS(O)(O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)(C)C |
Number of atoms | 561 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 717615 |
Visibility | Public |
Molecule Tags |
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