C240 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L09N
FormulaC240
IUPAC InChI Key
FRBXVOQZIRQFMP-IXAICUHTSA-N
IUPAC InChI
InChI=1S/C240H122/c1-2-4-7-5-3(1)123-10-13-17-22-18-14(10)130-28-29-36-44-43-35(28)134(18)198-200-137(22)45-37-46-53-59-52(45)151-74-77-86-93-90-83(74)156(59)220-216-152(53)57-50-49-56-60-61(57)158-88-87-89-95-98-94(88)173-110-108(169(90)225(220)226(173)221(158)216)109-112-114-113(110)174(98)237-231-170(95)91-84-75-76-85-92(91)171-107-103-101-102-106-111(107)178-119-117-115-116-118(120(119)180(114)240(237)238(178)232(171)231)179(112)239-233(172(93)109)228-165(86)80-71-65(147(43)203(198)209(155(71)77)207(151)200)66-72-81(80)166-100-97-96-99-104(105(100)176(116)235(239)229(166)228)175(115)234-227-163(99)78-68-62-58-63-69(78)161-73-67-64-70-79(82(73)167(102)230(224(161)227)236(234)177(106)117)164(101)222-215-150(70)51-41-33-27-34-42(51)146-48-39-38-47-54(55(48)154(76)217(211(146)215)223(222)168(85)103)153(75)208-201-139(47)24-20-15(19-23(30(24)141(56)205(201)213(157(60)87)214(208)159(84)89)138(49)195-190(126(7)19)186(124(5)13)192(133(17)37)196(195)140(46)50)125(4)185-183-122(2)8-6-9-12-16
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c12[C@@H]3c4c5c6c7c8c4[C@@H]4c1c1[C@@H]9c%10c%11c%12[C@@H]%13C%14=C%15[C@H]%16c%17c%13c%13[C@@H]%11C%11=C9[C@@H]4C4=C%11[C@H]9c%11c([C@H]84)c4[C@@H]7C7=C8C%18=C%19[C@@H]7[C@@H]6c6c7[C@@H]5C5=C3C3=C%20[C@H]5[C@@H]5c7c7c%21c6[C@H]%19c6c%19[C@H]%18c%18c%22[C@H]8c4c4c%11[C@@H]8c(c%139)c%17[C@H]9[C@H]%11C8=C8[C@@H]4c%22c4c%13c%18[C@H]%17c%19c%18c%19c6[C@@H]%21C6=C%21[C@H]%22C%23=C6[C@@H]7c6c5c5[C@@H]%20c7c%20[C@@H]3c2c2c1[C@H]1c%10c3c%12[C@H]%10C%14=C%12[C@@H]%15[C@H]%14c%15c%16c9c9[C@H]%16C%11=C8[C@@H]4c4c8[C@@H]%13C%11=C%17C%13=C%17[C@H]%11[C@@H]%11c8c8c(c%164)[C@@H]4c9c%15[C@@H]9c%15c%14c%14[C@H]%12c%12c%10c%10[C@H]3C3=C%16C%24=C([C@H]2c%20c2[C@@H]%24c%20c%24[C@@H]%16c%10c%10[C@@H]%16c%24c%24c%25c%20[C@@H]%20c2c7[C@@H]2c5c5c6[C@H]%23c6c7[C@@H]5C5=C%23C(=C%20[C@H]25)[C@@H]%25c2c5[C@H]%23c7c7c%20c6[C@H]%22c6c([C@@H]%19%21)c([C@H]%18%13)c%13c%18c6C%20=C6C%19=C%20[C@H]%21c(c5[C@H]7%19)c5c2[C@@H]%24C2=C%16[C@H]7[C@@H](c%12%10)c%14c%10c%15[C@H]%12C%14=C%15[C@@H](C4=C9%14)[C@@H]8c4c%11c([C@@H]%
Number of atoms240
Net Charge0
Forcefieldmultiple
Molecule ID299135
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Current Processing StateCompleted
Total Processing Time3:45:21 (hh:mm:ss)

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