Version2.1 2021-01-18T11:37:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O C08606529 RHF 6-31G(d) (6D,7F) CCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O C01[X(C25H23N3O4)] 159 C1 526 CCCOc1cccc(c1)[C@@H]1c2c(n[nH]c2C(=O)N1Cc1ccco1)c1ccccc1O CCCOc1cccc(c1)[C@@H]1c2c(n[nH]c2C(=O)N1Cc1ccco1)c1ccccc1O CCCOc1cccc(c1)[C@H]2N(Cc3occc3)C(=O)c4[nH]nc(c5ccccc5O)c24 InChIKey=TXNXNIRBMXLVCB-XMMPIXPASA-N InChI=1S/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1 InChI=1/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1/f/h27H CCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O C01[X(C25H23N3O4)] 159 C01 526 CCCOc1cccc(c1)[C@@H]1c2c(n[nH]c2C(=O)N1Cc1ccco1)c1ccccc1O CCCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]2[C]1[C]([N][NH]2)[C]1[CH][CH][CH][CH][C]1O CCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C]3[C]([N]N[C]3C(=O)N2Cc4occc4)[C]5[CH][CH][CH][CH][C]5O InChIKey=TXNXNIRBMXLVCB-XMMPIXPASA-N InChI=1S/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1 InChI=1/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1/f/h27H 3124.0526767456 -1422.8574433 1-A 15263.7578 113 413 526 |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|A|A|A| -20.62939 -20.59449 -20.56973 -20.53966 -15.66199 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24715.9395 0.99841 -0.05640 0.00012 0.05640 0.99841 -0.00203 -0.00000 0.00203 1.00000 1 0.00649 0.00522 0.00350 0.13526 0.10869 0.07302 17.86 25.87 32.00 38.98 51.79 65.87 74.33 85.90 114.01 135.06 140.51 165.06 192.96 219.34 229.55 263.38 331.56 336.70 357.93 373.71 394.82 397.55 404.16 437.92 450.22 477.11 524.71 553.05 564.85 592.69 629.14 733.28 736.02 761.44 767.32 776.97 862.42 868.59 872.16 900.54 943.21 950.12 951.98 983.94 997.95 1009.34 1036.75 1071.39 1107.30 1121.84 1159.08 1184.36 1192.51 1197.46 1214.11 1229.81 1240.00 1254.92 1284.30 1307.59 1328.72 1354.96 1395.39 1398.99 1413.86 1418.36 1419.49 1446.81 1449.32 1459.84 1471.77 1489.57 1536.18 1550.02 1555.56 1584.98 1591.66 1592.35 1593.65 1610.27 1648.24 1708.42 1728.45 1738.34 1739.64 1755.79 1774.00 1774.75 1802.84 1805.77 1815.95 1845.58 1862.33 1875.55 1891.02 1908.90 1919.50 1938.27 1976.49 1982.84 2006.67 2013.22 2057.18 2057.74 2066.48 2085.37 2086.41 2086.55 2116.04 2150.74 2193.25 2199.17 2220.69 2244.29 2255.45 2280.21 2281.58 2335.79 2342.26 2345.38 2357.54 2358.33 2367.01 2381.36 2394.17 2416.92 2417.66 2454.43 2477.31 2541.25 2573.26 2575.71 2604.87 2613.39 2626.84 2859.88 4597.36 4608.54 4634.28 4650.39 4662.32 4673.01 4683.13 4710.97 4711.28 4766.46 4838.56 4843.87 4862.57 4865.86 4877.02 4885.53 4905.53 4909.92 4941.41 4959.99 5011.41 5647.08 5721.40 0.474962 0.500810 0.501754 0.413916 -1422.382482 -1422.356633 -1422.355689 -1422.443527 2.946101D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE CCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O C08606529 RHF 6-31G(d) (6D,10F) C1 429.168856 |X|Y|Z| 76.645589 88.384601 39.715550 64.556719 26 6 7 8 22 3 1 |36.858105| |12.466444|36.858105| |7.537799|12.548151|36.858105| |5.099860|8.060356|13.547575|73.516695| |3.888190|5.223585|7.979598|25.147490|36.858105| |3.598050|4.393141|6.688467|13.994337|13.781574|36.858105| |2.850533|3.332624|4.494223|9.249371|7.959783|13.674969|36.858105| 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|2.028955|2.381457|2.733473|5.936850|4.076915|3.778928|4.346374|6.102149|7.679364|5.469963|12.919113|0.253105|8.304314|5.128044|6.101677|7.296538|0.125230|8.554576|13.970228|14.722391|53.358707| |2.086872|2.453817|2.784618|6.017857|3.992472|3.640209|3.969636|5.023974|6.102904|5.114483|7.437300|0.187112|5.149101|3.717926|4.555156|5.249274|0.095831|5.248077|7.750375|11.760881|17.922092|36.858105| |2.101409|2.494749|2.730831|5.942929|3.706177|3.215667|3.297483|3.940145|4.977661|4.740851|6.069735|0.185925|4.366030|3.334308|4.061454|4.511751|0.083171|4.259150|5.499954|8.715816|10.555988|12.737793|36.858105| |2.294933|2.765453|2.951363|6.461700|3.813073|3.193567|3.109830|3.523060|4.423900|4.702051|4.833546|0.153740|3.588372|2.888951|3.495981|3.748149|0.069641|3.378453|4.017861|6.492153|7.199880|7.328894|14.198498|36.858105| |2.084376|2.470581|2.546968|5.416194|3.096682|2.634291|2.565277|2.870860|3.509129|3.706319|3.951021|0.129002|3.163075|2.645706|3.251111|3.454321|0.064974|3.013409|3.459514|5.724548|5.712573|5.136088|8.564851|13.218852|36.858105| |1.866874|2.180739|2.275334|4.793419|2.816203|2.455268|2.462367|2.821213|3.419133|3.413329|4.117181|0.134247|3.413214|2.835018|3.540823|3.833694|0.072442|3.354451|3.907598|6.542140|6.200635|5.334616|8.776739|8.606215|14.235873|36.858105| |1.870501|2.185628|2.344444|4.983219|3.046734|2.692374|2.781186|3.302176|4.039952|3.800281|5.203024|0.164471|4.178195|3.287338|4.109565|4.609775|0.086192|4.237620|5.340326|8.808519|8.761646|7.849771|14.147029|8.642557|8.628414|14.165523|73.516695| |1.944947|2.234707|2.518028|5.221579|3.400227|3.245465|3.574912|4.308662|4.698104|4.030046|5.214553|0.137615|7.226300|12.892953|10.657620|7.301190|0.119830|5.222420|3.856908|5.614228|5.337814|3.085610|2.882364|2.615970|2.430928|2.541119|5.018548|36.858105| |2.217419|2.604906|2.940402|6.257775|4.032945|3.663005|3.820696|4.465227|5.202340|4.841703|5.359490|0.151181|6.145332|7.666471|7.041150|5.615289|0.095213|4.363818|3.520969|5.144156|5.217992|3.127287|3.004231|2.812966|2.602785|2.649139|5.121295|13.645787|36.858105| |2.263499|2.627149|2.896585|5.952952|3.632611|3.321419|3.317855|3.607689|4.023690|4.036649|3.940142|0.113119|4.255710|5.058272|5.340531|4.391098|0.077688|3.321850|2.808616|4.255174|4.127021|2.600556|2.547832|2.458834|2.314813|2.320689|4.359357|7.848191|13.831647|36.858105| |2.004935|2.258175|2.457688|4.862300|2.937787|2.796135|2.844137|3.043780|3.232450|3.165585|3.214678|0.090302|3.601067|4.460651|5.088615|4.107505|0.074338|2.967637|2.496013|3.862826|3.542672|2.248641|2.190226|2.104112|2.004057|2.028993|3.801744|6.819149|7.992180|13.713245|36.858105| |1.797938|2.005185|2.195165|4.325620|2.662561|2.594351|2.733871|2.985806|3.093384|2.899114|3.173877|0.086956|3.771952|5.027863|6.031120|4.627106|0.084090|3.186891|2.598748|4.037274|3.568885|2.227391|2.137124|2.014437|1.919630|1.975853|3.751101|7.877863|6.924812|7.941504|13.835803|36.858105| |1.773379|1.993856|2.212433|4.435316|2.806837|2.745837|2.993790|3.419149|3.541609|3.156490|3.789555|0.101106|4.907392|7.551822|8.911024|6.143610|0.107954|4.074931|3.134980|4.777500|4.209182|2.534024|2.387167|2.196713|2.075438|2.168278|4.207309|13.587818|7.942352|6.832292|7.915612|13.683135|36.858105| |1.593018|1.767729|1.951740|3.856906|2.432040|2.422729|2.680172|3.049831|3.069480|2.703913|3.332293|0.087577|4.368950|6.472418|9.602271|6.487702|0.119226|3.967041|3.036247|4.743727|3.908895|2.364282|2.207517|2.012941|1.912000|2.019614|3.937445|7.871814|5.211395|4.618759|5.302942|8.216395|14.226700|73.516695| |17.537256|8.761129|6.811646|8.310708|3.723298|3.568095|2.845894|2.485890|2.536874|3.005246|2.157997|0.060447|1.907694|1.791798|2.188882|2.153052|0.040846|1.732329|1.765577|2.908409|2.722415|2.079956|2.075805|2.262479|2.038023|1.824946|3.266489|1.844716|2.071784|2.085372|1.860676|1.691520|1.683316|2.712499|0.500000| |17.567038|8.800126|5.492453|7.487535|3.298955|3.026173|2.477922|2.240508|2.345686|2.790501|2.047112|0.058485|1.825159|1.733959|2.114538|2.062598|0.039125|1.648994|1.664894|2.737634|2.556252|1.937451|1.977968|2.174535|2.011611|1.798793|3.165735|1.810646|2.056734|2.113023|1.886424|1.692448|1.662037|2.663985|0.302055|0.500000| |17.537994|8.761739|6.812156|8.310537|3.727037|3.569286|2.847929|2.489082|2.541303|3.010044|2.161067|0.060695|1.944728|1.864125|2.262030|2.188081|0.041356|1.743060|1.738527|2.839629|2.661773|1.979725|1.971911|2.117279|1.930133|1.753489|3.144711|1.966890|2.242965|2.323659|2.076589|1.853524|1.810294|2.886498|0.301448|0.302062|0.500000| |8.824015|17.552244|8.947176|13.132597|4.930119|4.045293|3.154708|2.884941|3.162368|4.056102|2.684886|0.078231|2.337403|2.207125|2.611501|2.516533|0.046922|2.041198|2.035297|3.264815|3.204904|2.387160|2.455735|2.713657|2.471460|2.194606|3.881149|2.344249|2.786879|2.874926|2.446714|2.132883|2.094372|3.266901|0.172500|0.211950|0.210011|0.500000| |8.824222|17.550794|8.946041|13.133450|4.921511|4.043512|3.151920|2.879983|3.153891|4.044470|2.679046|0.077707|2.274306|2.090501|2.501400|2.463988|0.046186|2.024135|2.078773|3.369845|3.311665|2.567933|2.664178|3.039151|2.709337|2.338765|4.115676|2.146185|2.478949|2.458613|2.114754|1.897111|1.905436|3.022220|0.210001|0.211958|0.172507|0.303485|0.500000| |6.857763|8.839400|17.531684|16.525025|7.078515|6.775945|4.590907|3.745135|3.793297|4.774821|2.971979|0.081428|2.521280|2.299602|2.746686|2.715422|0.050714|2.242610|2.301760|3.710474|3.673471|2.804374|2.705315|2.914153|2.483166|2.217472|4.090513|2.332893|2.650243|2.569620|2.220023|2.022950|2.060486|3.280080|0.202976|0.140360|0.168334|0.174184|0.213122|0.500000| |6.855366|8.838226|17.534584|16.528674|7.106405|6.785333|4.600121|3.756680|3.808892|4.795299|2.980498|0.082051|2.609217|2.459473|2.896170|2.787155|0.051707|2.266349|2.242926|3.570864|3.528653|2.572095|2.486523|2.621783|2.295051|2.092736|3.858685|2.597008|3.041817|3.062861|2.618645|2.319961|2.308525|3.603469|0.168265|0.140330|0.202904|0.213150|0.174165|0.300917|0.500000| |3.996529|4.660275|7.387153|12.458106|8.878147|17.765839|8.921304|5.642450|4.935645|5.627936|3.539703|0.091037|3.065430|2.802093|3.311299|3.250100|0.060028|2.688837|2.694945|4.264520|4.266189|3.076860|2.772996|2.795623|2.355213|2.189136|4.200342|2.825373|3.156100|2.971819|2.567851|2.378752|2.468428|3.916450|0.112496|0.090859|0.112404|0.115161|0.115256|0.225706|0.224976|0.500000| |2.646025|2.974770|3.896031|7.456398|5.666110|8.936970|17.715359|8.963667|5.653365|4.978484|4.084778|0.096507|3.743166|3.384638|4.076235|4.074512|0.074941|3.374344|3.333966|5.235766|5.071880|3.434642|2.863422|2.696383|2.268511|2.196323|4.386913|3.224431|3.333684|2.965631|2.632628|2.573633|2.801931|4.565556|0.074349|0.064161|0.074381|0.077892|0.077854|0.113340|0.113463|0.216899|0.500000| |2.211809|2.546449|3.123716|6.511966|4.938146|5.625805|8.944200|17.734228|8.866643|5.648485|6.931278|0.139974|6.632705|5.270990|6.173428|6.501054|0.112710|5.927453|5.640993|8.042670|8.509525|4.861297|3.704965|3.214113|2.675832|2.699315|5.700637|4.354970|4.180028|3.358615|2.932874|2.982739|3.514034|5.762733|0.060943|0.055338|0.061025|0.069006|0.068887|0.086777|0.087027|0.124288|0.215952|0.500000| |3.120116|4.127832|4.884448|13.577569|8.964693|5.665878|4.979389|5.633972|8.893183|17.721715|7.020015|0.229028|4.790294|3.935587|4.285843|4.223633|0.074753|3.785590|3.842338|5.650984|7.019371|4.998615|5.160663|5.430235|4.329597|3.873925|7.409358|3.861383|4.747810|4.029727|3.125892|2.825499|3.040989|4.618332|0.081556|0.078508|0.081673|0.117463|0.117120|0.120502|0.120907|0.124256|0.107970|0.123755|0.500000| |2.293150|2.716880|3.157413|6.876547|4.679225|4.289788|4.635012|5.697196|6.720477|5.833293|6.694466|0.165084|4.611071|3.447577|4.177321|4.667683|0.085512|4.488910|5.954491|9.243422|12.449361|17.591225|9.041513|6.928821|4.651792|4.455000|10.223098|2.953996|3.055819|2.578278|2.220425|2.175402|2.441241|4.020334|0.064070|0.058469|0.060067|0.072083|0.079272|0.090071|0.079852|0.099336|0.109229|0.145098|0.150265|0.500000| |1.897224|2.185166|2.452244|5.122150|3.328779|3.152825|3.479254|4.256477|4.722508|4.012505|5.574614|0.140103|4.428176|3.339598|4.277116|5.070552|0.095843|4.889324|7.662527|13.985760|12.726505|17.624601|8.958036|5.825311|4.493944|4.844604|12.435402|2.763584|2.734637|2.309983|2.041221|2.047828|2.328259|3.946295|0.052918|0.049193|0.050161|0.058856|0.063421|0.069373|0.063482|0.076043|0.086934|0.120310|0.108261|0.301799|0.500000| |2.575970|3.154861|3.378473|7.468017|4.301994|3.529409|3.320154|3.631213|4.497980|5.092619|4.477323|0.137350|3.326164|2.720130|3.275230|3.465863|0.064464|3.086123|3.591693|5.810549|6.399888|6.349242|8.832277|17.793248|8.433628|5.856164|10.462239|2.509982|2.737635|2.427642|2.071837|1.964875|2.119346|3.436953|0.071033|0.067324|0.065042|0.084272|0.098594|0.093813|0.081152|0.086131|0.079373|0.089698|0.161945|0.193128|0.142154|0.500000| |2.096180|2.472527|2.479474|5.180117|2.866214|2.439230|2.335887|2.552130|3.059661|3.312863|3.326149|0.107274|2.743587|2.363228|2.916300|3.052978|0.057826|2.600515|2.902914|4.848211|4.660464|4.030612|5.838507|8.431070|17.801984|8.831264|10.450323|2.220907|2.397930|2.181396|1.899876|1.806091|1.924011|3.150043|0.056757|0.056908|0.053566|0.069029|0.076243|0.066903|0.061838|0.061536|0.057834|0.065917|0.107733|0.105707|0.100521|0.192667|0.500000| |1.712213|1.974709|2.041276|4.228480|2.468060|2.182828|2.198218|2.500295|2.963154|2.934935|3.563030|0.114418|3.120401|2.672421|3.400086|3.667426|0.070243|3.113825|3.524453|6.025479|5.277651|4.273850|6.036361|5.817616|8.617919|17.836461|16.499982|2.410982|2.483269|2.198341|1.949144|1.910496|2.090068|3.493371|0.046401|0.046130|0.044929|0.055565|0.058406|0.055126|0.052705|0.054612|0.055123|0.067339|0.091368|0.100708|0.112407|0.123096|0.195164|0.500000| |2.404056|2.900096|3.315975|7.415136|4.897984|4.192284|4.289224|5.174973|6.747730|6.430147|6.884717|0.204078|6.925214|7.131105|6.519542|5.580692|0.093976|4.656159|3.894511|5.566092|6.127451|3.651286|3.533637|3.315586|3.004696|3.019979|5.880103|8.926024|17.761102|9.010913|5.683678|4.982334|5.650598|7.457325|0.062344|0.061596|0.066645|0.086023|0.077369|0.082369|0.093187|0.097108|0.099769|0.127938|0.178953|0.099529|0.085962|0.089740|0.076008|0.077022|0.500000| |2.506472|2.947859|3.199620|6.583944|3.853717|3.414988|3.259441|3.435448|3.890077|4.167211|3.685714|0.108406|3.733481|4.127407|4.480054|3.843066|0.068838|2.967607|2.603291|3.979701|3.904240|2.532468|2.524906|2.497300|2.356239|2.316787|4.278568|5.609422|8.940334|17.730869|8.870082|5.643273|4.931911|6.514384|0.063091|0.065096|0.071638|0.092042|0.075803|0.076953|0.094335|0.085759|0.080282|0.086614|0.118584|0.070592|0.062178|0.069370|0.062416|0.060692|0.217391|0.500000| |1.981542|2.201232|2.354538|4.555463|2.683254|2.562628|2.558967|2.669289|2.808953|2.814985|2.757978|0.077945|3.002084|3.563288|4.216131|3.512852|0.064742|2.542925|2.192764|3.445065|3.114235|2.019671|1.983770|1.930334|1.852108|1.861555|3.445301|4.923646|5.666374|8.892697|17.712485|8.967832|5.641454|7.623921|0.050814|0.052150|0.057481|0.066754|0.056937|0.058942|0.070182|0.066686|0.066517|0.071188|0.077750|0.055723|0.051259|0.053128|0.049296|0.049884|0.124700|0.213367|0.500000| |1.660015|1.824940|1.979576|3.834110|2.333889|2.300956|2.421904|2.604271|2.653685|2.499237|2.717482|0.074300|3.190013|4.107319|5.260042|4.142631|0.077365|2.805339|2.325039|3.679874|3.152097|1.995502|1.917198|1.812623|1.738789|1.791949|3.383614|5.640919|4.980820|5.633273|8.887682|17.737828|8.994080|13.566825|0.043536|0.043626|0.047685|0.053715|0.048011|0.051065|0.058176|0.059490|0.064419|0.072986|0.067727|0.054177|0.051584|0.049165|0.045695|0.048468|0.108054|0.123698|0.214393|0.500000| |1.571438|1.748628|1.938449|3.855001|2.455480|2.450551|2.756069|3.212165|3.224090|2.768395|3.609496|0.093156|4.978017|7.687324|13.728849|8.300710|0.151239|4.699051|3.445279|5.358506|4.299614|2.549174|2.349975|2.108378|1.995306|2.130659|4.215299|7.685587|4.943152|4.146020|4.429816|6.074160|10.021272|35.527984|0.042025|0.041017|0.044233|0.050152|0.047019|0.051266|0.055452|0.061424|0.073305|0.097147|0.073606|0.066961|0.066884|0.055830|0.050928|0.057566|0.115551|0.093558|0.101159|0.154010|0.500000| 1421.148298 -9575.242613 3798.381033 -191.197119 -4546.910401 3124.052902 -1422.857500 2.001203 40D4400000000005 44BCCD49BE6D24B0 4440500584C5BEB1 42149B31DFFFFFFB B8130E49A6DFF8BF 4420FD037675A108