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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) | MYWH |
Formula | C300H602 |
IUPAC InChI Key | QQUNQJRBIDIJNZ-OMTFOVGCSA-N |
IUPAC InChI | InChI=1S/C300H602/c1-102-103-203(4)105-205(6)107-207(8)109-209(10)111-211(12)113-213(14)115-215(16)117-217(18)119-219(20)121-221(22)123-223(24)125-225(26)127-227(28)129-229(30)131-231(32)133-233(34)135-235(36)137-237(38)139-239(40)141-241(42)143-243(44)145-245(46)147-247(48)149-249(50)151-251(52)153-253(54)155-255(56)157-257(58)159-259(60)161-261(62)163-263(64)165-265(66)167-267(68)169-269(70)171-271(72)173-273(74)175-275(76)177-277(78)179-279(80)181-281(82)183-283(84)185-285(86)187-287(88)189-289(90)191-291(92)193-293(94)195-295(96)197-297(98)199-299(100)201-300(101)200-298(99)198-296(97)196-294(95)194-292(93)192-290(91)190-288(89)188-286(87)186-284(85)184-282(83)182-280(81)180-278(79)178-276(77)176-274(75)174-272(73)172-270(71)170-268(69)168-266(67)166-264(65)164-262(63)162-260(61)160-258(59)158-256(57)156-254(55)154-252(53)152-250(51)150-248(49)148-246(47)146-244(45)144-242(43)142-240(41)140-238(39)138-236(37)136-234(35)134-232(33)132-230(31)130-228(29)128-226(27)126-224(25)124-222(23)122-220(21)120-218(19)118-216(17)116-214(15)114-212(13)112-210(11)110-208(9)108-206(7)106-204(5)104-202(2)3/h202-300H,102-201H2,1-101H3/t203-,204+,205-,206+,207-,208+,209-,210+,211-,212+,213-,214+,215-,216+,217-,218+,219-,220+,221-,222+,223-,224+,225-,226+,227-,228+,229-,230+,231-,232+,233-,234+,235-,236+,237-,238+,239-,240+,241-,242+,243-,244+,245-,246+,247-,248+,249-,250+,251-,252+,253-,254+,255-,256+,257-,258+,259-,260+,261-,262+,263-,264+,265-,266+,267-,268+,269-,270+,271-,272+,273-,274+,275-,276+,277-,278+,279-,280+,281-,282+,283-,284+,285-,286+,287-,288+,289-,290+,291-,292+,293-,294+,295-,296+,297-,298+,299-,300+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[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[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[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[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[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[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[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[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[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[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)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 | 902 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 421616 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.