C370H322N20O60 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Processing Information

QM Processing Stage

Click table to toggle details.

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

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y6JO
FormulaC370H322N20O60
IUPAC InChI Key
QASUKGREEDSQIN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C370H322N20O60/c1-142-91-162(21)291(163(22)92-142)431-311-183(42)112-184(43)312(222(311)81)432-292-164(23)94-144(3)273(204(292)63)373-335(395)236-124-238-239(125-237(236)336(373)396)338(398)374(337(238)397)275-146(5)96-167(26)295(206(275)65)435-315-187(46)114-188(47)316(224(315)83)436-296-168(27)98-148(7)277(208(296)67)377-343(403)244-128-246-247(129-245(244)344(377)404)346(406)378(345(246)405)279-150(9)100-171(30)299(210(279)69)439-319-191(50)116-192(51)320(226(319)85)440-300-172(31)102-152(11)281(212(300)71)381-351(411)252-132-254-255(133-253(252)352(381)412)354(414)382(353(254)413)283-154(13)104-175(34)303(214(283)73)443-323-195(54)118-196(55)324(228(323)87)444-304-176(35)106-156(15)285(216(304)75)385-359(419)260-136-262-263(137-261(260)360(385)420)362(422)386(361(262)421)287-158(17)108-179(38)307(218(287)77)447-327-199(58)120-200(59)328(230(327)89)448-308-180(39)110-160(19)289(220(308)79)389-367(427)268-140-270-271(141-269(268)368(389)428)370(430)390(369(270)429)290-161(20)111-182(41)310(221(290)80)450-330-202(61)121-201(60)329(231(330)90)449-309-181(40)109-159(18)288(219(309)78)388-365(425)266-138-264-265(139-267(266)366(388)426)364(424)387(363(264)423)286-157(16)107-178(37)306(217(286)76)446-326-198(57)119-197(56)325(229(326)88)445-305-177(36)105-155(14)284(215(305)74)384-357(417)258-134-256-257(135-259(258)358(384)418)356(416)383(355(256)415)282-153(12)103-174(33)302(213(282)72)442-322-194(53)117-193(52)321(227(322)86)441-301-173(32)101-151(10)280(211(301)70)380-349(409)250-130-248-249(131-251(250)350(380)410)348(408)379(347(248)407)278-149(8)99-170(29)298(209(278)68)438-318-190(49)115-189(48)317(225(318)84)437-297-169(28)97-147(6)276(207(297)66)376-341(401)242-126-240-241(127-243(242)342(376)402)340(400)375(339(240)399)274-145(4)95-166(25)294(205(274)64)434-314-186(45)113-185(44)313(223(314)82)433-293-165(24)93-143(2)272(203(293)62)372-333(393)234-122-232-233(123-235(234)334(372)394)332(392)371-331(232)391/h91-141H,1-90H3,(H,371,391,392)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(C)c(c(c1)C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)n(c1=O)c1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)Oc1c(C)cc(c(c1C)n1c(=O)c2c(c1=O)cc1c(c2)c(=O)[nH]c1=O)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 atoms772
Net Charge0
Forcefieldmultiple
Molecule ID1713664
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

ATB Pipeline Setting

Conditions of Use