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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) | V9NU |
Formula | C158H284N28O32 |
IUPAC InChI Key | PARDWNACVHQALF-CESYDXRNSA-N |
IUPAC InChI | InChI=1S/C158H284N28O32/c1-51-117(147(207)179-93(35)36)127-121(151(211)183-97(43)44)71-113(143(203)175-89(27)28)67-109(139(199)171-85(19)20)63-105(135(195)167-81(11)12)59-101(131(191)163-77(3)4)57-103(133(193)165-79(7)8)61-107(137(197)169-83(15)16)66-112(142(202)174-88(25)26)70-116(146(206)178-92(33)34)74-124(154(214)186-100(49)50)130(120(54-56-126(189)190)150(210)182-96(41)42)158(218)162-76-160-156(216)128(118(52-2)148(208)180-94(37)38)122(152(212)184-98(45)46)72-114(144(204)176-90(29)30)68-110(140(200)172-86(21)22)64-106(136(196)168-82(13)14)60-102(132(192)164-78(5)6)58-104(134(194)166-80(9)10)62-108(138(198)170-84(17)18)65-111(141(201)173-87(23)24)69-115(145(205)177-91(31)32)73-123(153(213)185-99(47)48)129(157(217)161-75-159-155(127)215)119(53-55-125(187)188)149(209)181-95(39)40/h77-124,127-130H,51-76H2,1-50H3,(H,159,215)(H,160,216)(H,161,217)(H,162,218)(H,163,191)(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,169,197)(H,170,198)(H,171,199)(H,172,200)(H,173,201)(H,174,202)(H,175,203)(H,176,204)(H,177,205)(H,178,206)(H,179,207)(H,180,208)(H,181,209)(H,182,210)(H,183,211)(H,184,212)(H,185,213)(H,186,214)(H,187,188)(H,189,190)/t101-,102+,103-,104-,105-,106+,107-,108+,109+,110-,111+,112-,113+,114-,115-,116-,117-,118+,119-,120-,121+,122+,123-,124-,127-,128+,129-,130+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]([C@H]1C(=O)NCNC(=O)[C@@H]([C@@H](C[C@@H](C[C@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C(=O)NC(C)C)[C@@H](C(=O)NCNC(=O)[C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@@H](C[C@@H](C[C@@H]1C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)[C@H](C(=O)NC(C)C)CCC(=O)O)[C@@H](C(=O)NC(C)C)CC)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)[C@H](C(=O)NC(C)C)CCC(=O)O)C(=O)NC(C)C |
Number of atoms | 502 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156702 |
Visibility | Public |
Molecule Tags |
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