C180H20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CJ3P
FormulaC180H20
IUPAC InChI Key
NTBOOHHRCJLYQM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C180H20/c1-2-22-24-5-6-26-28-9-10-30-29-8-7-27-25-4-3-23-21(1)41-42(22)62-64-44(24)46(26)66-68-48(28)50(30)70-69-49(29)47(27)67-65-45(25)43(23)63-61(41)81-82(62)102-104-84(64)86(66)106-108-88(68)90(70)110-109-89(69)87(67)107-105-85(65)83(63)103-101(81)121-122(102)142-144-124(104)126(106)146-149-128(108)130(110)153-150-129(109)127(107)147-145-125(105)123(103)143-141(121)161-162(142)167-151-133-112-93-72-53-32-13-14-35-36-17-18-39-40-20-19-38-37-16-15-34-33-12-11-31(32)51-52(33)73-74-55(34)56(37)77-78-59(38)60(40)80-79-58(39)57(36)76-75(54(35)53)94(93)115-116-97(76)98(79)119-120-100(80)99(78)118-117-96(77)95(74)114-113-92(73)91(71(51)72)111(112)131-132(113)152-154-135(114)136(117)157-158-139(118)140(120)160-159-138(119)137(116)156-155(134(115)133)171(167)165(144)169(146)175(156)178(159)173(149)177(153)180(160)179(158)174(150)170(147)176(157)172(154)166(145)163(143)168(152)164(161)148(131)151/h1-20H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2c3ccc4c5c3c3c6c2c2c1c1ccc7c8c1c1c2c2c6c6c9c3c3c5c5c%10c4ccc4c%10c%10c%11c5c5c3c3c9c9c%12c6c6c2c2c1c1c8c8c%13c7ccc4c%13c%10c4c8c7c1c1c2c2c6c6c%12c8c%10c9c9c3c3c5c5c%11c4c4c7c7c1c1c2c2c6c6c8c8c%11c%10c%10c9c9c3c3c5c4c4c7c5c1c1c2c2c6c6c8c7c8c%11c%11c%10c%10c9c9c3c4c3c5c4c1c1c2c2c6c5c7c6c7c8c8c%11c%11c%10c%10c9c3c3c4c4c1c1c2c2c5c5c6ccc7c6c8c7c%11c8c%10c3c3c4c4c1c(c2cc5)ccc4c1c3c8c(c7cc6)cc1
Number of atoms200
Net Charge0
Forcefieldmultiple
Molecule ID366291
Visibility Public
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Processing Information

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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
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Current Processing StateCompleted
Total Processing Time1:17:12 (hh:mm:ss)

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