Version2.2 2021-02-09T22:58:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3)C4CCCCC4)O C36205505 RHF 6-31G(d) (6D,7F) CC[C@H](C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3)C4CCCCC4)O C01[X(C23H30N3O2S1)] 171 C1 499 CC[C@H](C[NH+](C1CCCCC1)Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1)O CC[C@H](C[NH+](C1CCCCC1)Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1)O CC[C@@H](O)C[NH+](CC1=Nc2scc(c3ccccc3)c2C(=O)N1)C4CCCCC4 InChIKey=BZMXKWIDBCKNDJ-GOSISDBHSA-O InChI=1S/C23H29N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/p+1/t18-/m1/s1 InChI=1/C23H29N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/p+1/t18-/m1/s1/fC23H30N3O2S/h24,26H/q+1 CC[C@H](C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3)C4CCCCC4)O C01[X(C23H30N3O2S1)] 171 C01 499 CC[C@H](C[NH+](C1CCCCC1)Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1)O CC[C@H](C[NH](C1CCCCC1)CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1)O CC[C@@H](O)C[NH](CC1=N[C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2C(=O)N1)C4CCCCC4 InChIKey=ZKKROZFUUBBYJU-GOSISDBHSA-N InChI=1S/C23H30N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,26-27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/t18-/m1/s1 InChI=1/C23H30N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,26-27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/t18-/m1/s1/f/h24H 2929.5915044772 -1598.8576171 1-A 17375.0934 110 389 499 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 1 6 7 1 6 6 7 1 6 8 6 6 6 16 6 7 6 6 6 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6452.3673 26314.9122 28781.9396 1.00000 -0.00029 0.00047 0.00027 0.99937 0.03562 -0.00048 -0.03562 0.99937 1 0.01342 0.00329 0.00301 0.27970 0.06858 0.06270 20.97 25.83 50.31 56.40 72.58 76.64 93.94 108.28 118.68 138.48 174.43 212.44 215.80 235.22 267.01 280.77 315.98 333.89 352.47 366.25 389.02 436.00 446.30 464.40 496.73 501.40 510.52 512.34 578.42 612.91 654.43 655.70 675.39 692.92 728.08 743.50 767.86 785.71 840.80 868.90 884.20 905.94 938.05 957.76 973.94 1009.33 1037.90 1072.09 1110.19 1116.51 1155.24 1214.52 1222.95 1226.65 1245.03 1264.17 1289.41 1302.70 1327.71 1334.79 1375.06 1379.86 1400.66 1418.12 1444.55 1451.68 1458.04 1489.04 1505.84 1511.81 1564.27 1569.89 1576.27 1585.31 1594.62 1603.41 1627.50 1629.47 1632.47 1652.64 1679.59 1683.00 1693.66 1695.99 1706.54 1732.45 1734.78 1751.46 1826.41 1842.85 1855.19 1878.68 1887.19 1897.69 1915.20 1932.19 1938.86 1960.74 2006.95 2019.96 2026.75 2033.22 2045.53 2052.36 2080.08 2102.34 2107.41 2120.73 2137.06 2166.77 2170.40 2201.90 2203.57 2209.93 2212.39 2217.24 2237.91 2247.91 2263.71 2300.32 2313.94 2326.34 2335.75 2337.90 2342.07 2347.74 2354.10 2360.47 2361.38 2364.68 2369.01 2373.37 2376.68 2388.70 2391.49 2432.61 2505.53 2563.12 2606.83 2659.46 2888.81 4603.23 4607.68 4611.29 4616.40 4616.51 4619.18 4620.69 4626.15 4672.23 4681.76 4682.91 4700.66 4704.00 4708.23 4708.59 4724.92 4732.47 4741.13 4786.89 4814.05 4818.60 4838.32 4848.92 4863.59 4877.16 4888.61 4959.69 5133.23 5507.42 5917.75 0.544607 0.570154 0.571098 0.485919 -1598.313010 -1598.287463 -1598.286519 -1598.371698 2.856918D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE CC[C@H](C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3)C4CCCCC4)O C36205505 RHF 6-31G(d) (6D,10F) C1 412.205874 |X|Y|Z| 51.805794 35.387526 115.925970 59.676465 23 6 7 16 19 3 1 |36.858105| |12.454685|36.858105| |7.460306|12.465671|36.858105| |6.922884|8.900616|17.524344|0.500000| |4.898658|7.603163|12.464973|0.245607|36.858105| |3.766314|4.970290|7.560444|0.181528|12.671326|53.358707| |3.819515|4.895829|7.327928|0.167314|9.501846|25.496336|0.500000| |3.034542|3.884239|4.991231|0.123265|7.756047|17.422201|0.262360|36.858105| |2.867734|3.603510|4.322985|0.102965|5.951964|10.546366|0.222877|12.594095|36.858105| |2.457987|3.007662|3.397462|0.083281|4.431224|7.024233|0.142324|7.802171|14.136416|53.358707| |2.312553|2.815544|3.154921|0.079064|4.133634|6.436084|0.123689|7.315221|9.276949|25.941716|0.500000| |2.231464|2.652227|2.886589|0.071053|3.512070|5.295790|0.112098|5.029511|7.797188|18.364742|0.259977|36.858105| |1.990687|2.329518|2.488802|0.062359|2.974551|4.384760|0.090704|4.073678|5.457411|11.569646|0.220906|16.030659|73.516695| |2.346188|2.753462|2.984149|0.072406|3.475855|5.202175|0.116995|4.495109|6.986660|10.914808|0.161716|13.055938|14.125538|36.858105| |2.121597|2.410768|2.543296|0.062561|2.824846|4.110659|0.092253|3.362113|4.584746|6.848142|0.114577|7.242991|10.779882|13.127952|36.858105| |2.217031|2.474417|2.603660|0.063840|2.788697|4.033536|0.092999|3.131847|4.113740|5.604260|0.095184|5.126238|7.670741|8.289569|14.138160|36.858105| |2.668764|3.011738|3.269889|0.078341|3.444955|5.070846|0.124300|3.737678|4.960121|5.978472|0.099163|4.826110|6.819738|7.414886|7.346678|10.996179|388.023441| |2.714612|3.225722|3.611808|0.085499|4.177968|6.427401|0.155744|5.225943|8.513376|9.886396|0.146090|7.867528|9.517352|13.946624|8.121714|7.785226|78.935747|36.858105| |3.073944|3.806627|4.581986|0.106037|5.719260|9.736775|0.253978|7.952232|15.010384|11.209687|0.165002|6.649285|8.372393|7.796619|5.186728|5.015425|50.124404|13.848327|53.358707| |1.845953|2.068706|2.148826|0.053770|2.371755|3.404163|0.074276|2.795559|3.581981|5.580275|0.099983|5.814576|10.448432|7.233611|12.792109|7.658439|33.656399|5.042848|5.142720|36.858105| |1.665097|1.834183|1.911971|0.048491|2.076138|3.004972|0.065550|2.429959|2.995177|4.532964|0.083396|4.355687|7.943188|5.129310|7.656177|6.186394|28.754792|4.022999|4.306596|13.702610|36.858105| 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|4.648802|7.277726|8.888401|0.174689|17.636134|12.506138|0.229342|7.514208|6.815301|6.909273|0.127542|4.031268|5.952655|4.014325|3.195485|3.121990|27.397832|4.848249|8.988592|2.645027|2.265909|1.984977|1.955765|2.183209|2.574089|5.545857|4.179655|3.244953|3.017316|3.437074|4.621324|12.524180|0.119342|0.113942|0.112339|0.220341|0.188084|0.500000| |4.466760|6.592758|8.775554|0.219046|17.648652|12.272198|0.182475|6.923431|5.053521|5.534957|0.110847|3.222674|5.000806|3.078025|2.536374|2.466400|20.791633|3.520237|6.207731|2.185481|1.924444|1.720506|1.701273|1.872879|2.144523|6.793935|4.472059|3.611574|3.565150|4.464878|6.549216|10.368053|0.108840|0.119771|0.107100|0.161327|0.199992|0.300746|0.500000| |2.996324|3.889055|4.744921|0.118886|7.609368|12.305982|0.185324|17.624889|8.833390|9.691312|0.209858|4.693334|7.088331|4.020344|3.082422|2.834390|23.132403|4.397463|8.130276|2.640336|2.286877|2.021697|1.997015|2.218834|2.583907|6.200601|4.837788|3.652685|3.618551|4.111784|6.102500|7.529234|0.078455|0.079453|0.075185|0.108273|0.109619|0.210648|0.220176|0.500000| |2.669576|3.269696|4.134908|0.107572|5.692767|12.288493|0.204483|17.662717|8.984941|9.263342|0.189432|4.625514|6.903559|4.079516|3.134455|2.914015|24.161469|4.572933|8.646203|2.659316|2.362101|2.067210|1.994456|2.163109|2.507476|7.474338|7.019913|4.744836|4.498484|4.632648|6.661648|7.257730|0.072216|0.071911|0.066368|0.090071|0.088395|0.147674|0.149622|0.302956|0.500000| |2.064447|2.254793|2.338964|0.058008|2.450809|3.499248|0.079864|2.670849|3.345888|4.559868|0.080097|4.040927|6.385974|5.711613|8.812153|17.794231|55.427368|5.460751|5.386112|6.779416|6.265365|4.500915|3.789316|3.893774|4.868770|2.216509|2.272500|1.951268|1.750476|1.728359|1.938327|4.664085|0.060652|0.052343|0.054837|0.069573|0.057663|0.075171|0.060872|0.068022|0.069791|0.500000| |1.666776|1.824521|1.920805|0.048864|2.067605|3.031586|0.066844|2.423252|2.971535|4.368040|0.079819|4.051340|7.085419|4.916931|7.101587|6.523595|30.596592|4.077587|4.361885|8.910677|17.717878|8.926589|5.651348|4.960079|5.648317|1.978198|2.074528|1.812148|1.657676|1.611042|1.785569|3.708996|0.047944|0.043240|0.044345|0.054719|0.047905|0.062051|0.052915|0.062447|0.066018|0.190358|0.500000| |1.405399|1.522474|1.575014|0.040589|1.687896|2.424141|0.052117|1.936084|2.270092|3.390787|0.064901|3.030997|5.713931|3.279805|4.122432|3.738619|20.083887|2.780158|3.194809|5.633910|8.926845|17.722359|8.913339|5.647599|4.954658|1.611082|1.667389|1.492791|1.396996|1.366322|1.495407|2.966678|0.040031|0.036722|0.037880|0.045315|0.040619|0.050305|0.044160|0.051351|0.053049|0.110246|0.215764|0.500000| |1.367046|1.488863|1.515116|0.039030|1.637039|2.301181|0.048629|1.854334|2.150717|3.288367|0.064431|2.934714|5.820405|2.994455|3.562479|3.100484|17.335155|2.503811|2.944827|4.936078|5.646642|8.916855|17.722336|8.908283|5.645420|1.519405|1.536665|1.378089|1.311306|1.303388|1.434458|2.791194|0.038481|0.035663|0.037228|0.044475|0.040265|0.049215|0.043412|0.050418|0.050278|0.088024|0.124235|0.214695|0.500000| |1.549886|1.718330|1.727958|0.044016|1.899228|2.620431|0.054885|2.143834|2.525062|3.979993|0.078259|3.650682|7.535408|3.580494|4.105551|3.372024|19.064857|2.889525|3.393560|5.639706|4.960443|5.650224|8.908957|17.723516|8.942155|1.689741|1.669310|1.476192|1.412815|1.428547|1.600913|3.134172|0.043194|0.040082|0.042403|0.052003|0.046840|0.058323|0.050537|0.059362|0.056895|0.091084|0.107653|0.124123|0.214744|0.500000| |1.923180|2.192413|2.218145|0.055168|2.495885|3.440574|0.072913|2.869572|3.619460|5.902830|0.109661|6.051575|11.993107|6.131082|6.989791|4.995510|27.266489|4.437598|4.904189|8.899064|5.647368|4.955998|5.651139|8.949030|17.739435|2.127409|2.076197|1.781228|1.683010|1.714565|1.972124|4.048882|0.053642|0.049009|0.052107|0.067849|0.059134|0.079315|0.065040|0.078708|0.073821|0.123047|0.124089|0.107582|0.124309|0.216383|0.500000| |3.978039|4.705285|7.460969|0.245049|7.314240|12.546651|0.223883|5.613207|4.273318|4.543263|0.088242|2.762264|4.271182|2.777365|2.353970|2.379944|20.907447|3.309918|5.847266|2.011117|1.832870|1.628105|1.567363|1.673759|1.898118|17.662620|8.982829|6.990923|5.800961|6.949110|8.895100|12.809402|0.107345|0.114698|0.090963|0.113676|0.119942|0.147377|0.180644|0.136462|0.147911|0.059462|0.051940|0.042510|0.040087|0.044414|0.055482|0.500000| |2.949490|3.342910|4.515959|0.123644|4.774160|9.614339|0.228288|5.543822|4.808982|5.036849|0.094322|3.126246|4.739480|3.244803|2.738290|2.803510|25.350174|3.987132|7.029669|2.290194|2.119909|1.847189|1.734623|1.823434|2.083457|8.832629|17.544362|8.798266|5.484224|4.834885|5.478458|9.591924|0.084413|0.081209|0.070599|0.089023|0.084122|0.115800|0.114166|0.120465|0.164700|0.069289|0.061587|0.048470|0.044005|0.047472|0.059518|0.217104|0.500000| |2.549815|2.946976|3.815839|0.105345|4.470601|9.288042|0.181784|6.690461|5.197884|5.672291|0.111310|3.356487|5.169488|3.249305|2.682426|2.623187|22.272549|3.751494|6.577458|2.294411|2.119677|1.864010|1.765083|1.861491|2.115332|8.776770|17.537743|8.875128|6.793535|5.654347|6.740776|7.209264|0.070724|0.070474|0.062541|0.078935|0.077587|0.109829|0.114900|0.143835|0.249318|0.064493|0.060891|0.048817|0.044887|0.048689|0.060581|0.174452|0.302521|0.500000| |2.756813|2.950119|3.821313|0.118213|3.734665|6.249458|0.126306|3.732024|3.135967|3.580666|0.070477|2.280835|3.622056|2.304734|2.026713|2.065361|17.582719|2.655843|4.332301|1.770631|1.665377|1.493346|1.420732|1.483799|1.651722|6.848526|8.840505|17.519174|8.835320|6.771657|5.635144|7.278024|0.077359|0.080545|0.066293|0.074928|0.076752|0.088045|0.098035|0.091638|0.110862|0.052690|0.047960|0.039637|0.036634|0.039214|0.047180|0.206954|0.215070|0.174085|0.500000| |2.294915|2.485545|3.102490|0.090755|3.218331|5.583089|0.114259|3.690422|3.181799|3.718936|0.073601|2.382503|3.806382|2.383840|2.096596|2.113889|17.651481|2.698917|4.324730|1.842505|1.752253|1.569630|1.481455|1.534226|1.702983|5.532653|8.869741|17.578025|8.805279|5.490540|4.828081|5.948524|0.064595|0.065407|0.056473|0.065220|0.065293|0.079142|0.084761|0.089168|0.116957|0.053821|0.050856|0.041853|0.038183|0.040322|0.048141|0.142539|0.212528|0.217054|0.303953|0.500000| |2.209021|2.376906|2.892418|0.088876|3.001602|4.808000|0.091260|3.213423|2.657398|3.204749|0.065649|2.040822|3.337757|1.985427|1.754879|1.743555|14.154210|2.184533|3.470648|1.576468|1.491546|1.360573|1.307923|1.363597|1.495244|4.873857|5.488881|8.834996|17.571561|8.841461|5.483904|5.100725|0.060243|0.064789|0.054909|0.060854|0.064791|0.072481|0.084529|0.083650|0.099590|0.044728|0.042544|0.036252|0.034030|0.036370|0.042706|0.129750|0.123205|0.139618|0.214951|0.211206|0.500000| |2.186963|2.433160|2.987627|0.088499|3.309345|5.626668|0.103971|4.016676|3.199387|3.868420|0.080461|2.398874|3.912339|2.278199|1.972159|1.924930|15.547062|2.487784|4.020581|1.765959|1.660301|1.506799|1.448406|1.516476|1.672950|5.675034|6.767153|8.844984|17.510297|8.846301|6.753353|5.253653|0.059434|0.062689|0.054545|0.063378|0.066588|0.080547|0.093445|0.103216|0.134137|0.048768|0.047235|0.039944|0.037514|0.040344|0.047864|0.133154|0.139004|0.199679|0.173568|0.214701|0.303836|0.500000| |2.924330|3.206630|4.073887|0.136754|4.126373|6.210524|0.111051|3.771332|2.964074|3.469065|0.070779|2.164095|3.496013|2.108196|1.839431|1.831265|15.136958|2.359337|3.860431|1.634402|1.517391|1.379055|1.338536|1.416272|1.567037|6.852463|5.641209|6.773179|8.838807|17.517095|8.838994|6.624974|0.077141|0.088467|0.070931|0.078315|0.088870|0.093265|0.121358|0.101250|0.108872|0.046688|0.042831|0.036387|0.034710|0.037989|0.045479|0.205405|0.126585|0.130877|0.198728|0.139093|0.215200|0.173615|0.500000| |2.453037|2.738692|3.322865|0.104160|3.637581|5.539934|0.097010|3.753349|2.907221|3.524451|0.074173|2.179684|3.579921|2.061953|1.791699|1.749716|14.097448|2.245316|3.633412|1.613995|1.499641|1.372658|1.340189|1.419469|1.561006|5.537428|4.835252|5.490597|8.805751|17.576460|8.867614|5.379782|0.064399|0.072334|0.061197|0.068895|0.077882|0.085459|0.111260|0.104856|0.113290|0.044535|0.042081|0.036214|0.034862|0.038245|0.045333|0.141748|0.106623|0.126807|0.139064|0.123109|0.211425|0.214752|0.303937|0.500000| 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