Version2.4 2021-05-21T16:41:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c2cc(ccc2n1)Br)[C@@H](c3ccncc3)OC[C@@H](C[NH2+]CC[NH3+])O C49048969 RHF 6-31G(d) (6D,7F) Cc1cc(c2cc(ccc2n1)Br)[C@@H](c3ccncc3)OC[C@@H](C[NH2+]CC[NH3+])O C01[X(C21H27Br1N4O2)] 159 C1 489 [NH3+]CC[NH2+]C[C@H](CO[C@@H](c1cc(C)nc2c1cc(Br)cc2)c1ccncc1)O [NH3+]CC[NH2+]C[C@H](CO[C@@H](c1cc(C)nc2c1cc(Br)cc2)c1ccncc1)O Cc1cc([C@H](OC[C@H](O)C[NH2+]CC[NH3+])c2ccncc2)c3cc(Br)ccc3n1 InChIKey=IICUDTKHXAPGKE-DYESRHJHSA-P InChI=1S/C21H25BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,25,27H,6,9,12-13,23H2,1H3/p+2/t17-,21-/m1/s1 InChI=1/C21H25BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,25,27H,6,9,12-13,23H2,1H3/p+2/t17-,21-/m1/s1/fC21H27BrN4O2/h23,25H/q+2 Cc1cc(c2cc(ccc2n1)Br)[C@@H](c3ccncc3)OC[C@@H](C[NH2+]CC[NH3+])O C01[X(C21H27Br1N4O2)] 159 C01 489 [NH3+]CC[NH2+]C[C@H](CO[C@@H](c1cc(C)nc2c1cc(Br)cc2)c1ccncc1)O [NH3]CC[NH2]C[C@H](CO[C@@H]([C]1=[CH][C](=[N][C]2[C]1[CH][C]([CH][CH]2)Br)C)[C]1[CH][CH][N][CH][CH]1)O CC1=N[C]2[CH][CH][C](Br)[CH][C]2C(=C1)[C@H](OC[C@H](O)C[NH2]CC[NH3])[C]3[CH][CH][N][CH][CH]3 InChIKey=ZLNATKOPPFCRMN-DYESRHJHSA-N InChI=1S/C21H27BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,27H,6,9,12-13,25H2,1,23H3/t17-,21-/m1/s1 InChI=1/C21H27BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,27H,6,9,12-13,25H2,1,23H3/t17-,21-/m1/s1 3024.9416162340 -3747.7966471 1-A 19294.4595 115 374 489 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0.6774 0.8568 0.8567 0.7793 0.6922 0.1293 0.2442 0.5095 0.1950 0.8551 0.8280 0.1301 0.1431 0.1144 0.8569 0.7786 0.8508 0.7964 0.8377 0.7916 0.3788 0.2313 0.8429 0.4593 0.3389 0.3626 0.1632 0.0256 0.8505 0.5915 0.8534 0.4196 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 6 6 6 6 6 6 6 6 6 6 7 35 6 1 6 6 6 7 6 6 8 6 6 1 6 7 1 1 6 6 7 1 1 1 8 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 78.91834 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 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 7898.9053 30292.7366 34341.5862 0.99961 0.02564 0.01140 -0.02556 0.99965 -0.00640 -0.01156 0.00611 0.99991 1 0.01097 0.00286 0.00252 0.22848 0.05958 0.05255 12.30 21.49 36.97 48.72 67.43 81.98 88.78 95.03 98.32 106.97 131.78 158.71 168.75 208.14 232.44 262.46 267.64 288.07 298.07 312.45 338.60 348.38 354.90 402.08 430.71 479.75 497.18 540.77 573.06 613.47 631.81 647.82 694.21 700.15 737.05 765.14 784.74 813.74 837.71 847.60 873.29 903.41 977.39 993.91 1026.15 1050.03 1062.65 1135.10 1209.38 1213.97 1250.44 1267.80 1273.87 1310.02 1348.93 1361.79 1378.69 1384.01 1389.95 1419.82 1440.62 1445.90 1452.73 1474.60 1505.94 1510.38 1522.38 1562.72 1568.46 1587.88 1593.40 1616.76 1626.51 1632.28 1634.39 1679.84 1680.07 1685.37 1689.56 1703.45 1722.32 1754.81 1779.74 1801.28 1824.55 1840.86 1846.78 1865.74 1889.22 1897.82 1945.42 1964.96 2002.76 2018.97 2025.57 2057.31 2062.48 2086.33 2105.28 2122.84 2151.05 2153.30 2168.26 2182.72 2192.20 2204.96 2224.60 2243.21 2250.08 2254.95 2271.49 2299.30 2311.51 2328.29 2330.81 2334.22 2341.63 2347.12 2361.22 2373.36 2396.35 2397.56 2414.28 2472.31 2553.75 2565.00 2602.78 2609.60 2614.81 2629.14 2632.74 2642.50 4610.16 4618.42 4639.87 4663.92 4681.71 4693.42 4698.52 4715.79 4727.04 4782.82 4793.01 4815.02 4831.46 4840.73 4856.66 4872.82 4883.67 4896.38 4906.07 4918.91 4927.32 5099.59 5163.09 5286.49 5297.59 5307.73 5780.81 0.502333 0.528401 0.529346 0.440352 -3747.294314 -3747.268246 -3747.267301 -3747.356295 2.984873D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1cc(c2cc(ccc2n1)Br)[C@@H](c3ccncc3)OC[C@@H](C[NH2+]CC[NH3+])O C49048969 RHF 6-31G(d) (6D,10F) C1 446.131737 |X|Y|Z| 121.794035 57.319460 34.247502 62.065797 17 6 7 15 2 |36.858105| |12.647249|36.858105| |7.514378|13.328600|36.858105| |5.039153|7.890789|14.068079|36.858105| |4.470299|6.914152|7.959138|13.295533|36.858105| |3.357001|4.569584|5.119024|7.557063|13.435261|36.858105| |2.981349|3.866224|3.971804|5.089987|7.920676|14.035381|36.858105| |3.164871|4.058716|3.826958|4.497458|6.791515|7.889259|13.501972|36.858105| |3.993423|5.359216|4.615573|5.116868|7.820512|6.843946|7.971811|14.025295|36.858105| |5.200396|8.344705|7.025573|7.878485|13.560584|7.841051|6.861696|7.891663|13.452663|36.858105| |7.925327|14.790387|8.008630|6.809323|7.843419|5.153118|4.610089|5.258753|8.035419|14.034686|53.358707| |2.303486|2.803847|2.917885|3.566783|4.582869|6.748127|10.064920|6.672219|4.618534|4.080195|4.304087|2539.412838| |3.777679|4.980657|7.593106|12.543652|7.448996|6.356630|4.375442|3.654679|3.815577|4.986600|6.007257|116.516867|36.858105| |3.318985|4.274676|5.861058|8.947770|6.915303|6.800113|4.645412|3.727784|3.738754|4.657934|5.426334|127.392830|17.572983|0.500000| |3.212656|4.027687|5.428223|7.464000|5.838759|5.653616|4.116741|3.399225|3.430357|4.208459|5.057225|116.242168|12.500046|0.246977|36.858105| |2.623276|3.177901|3.964489|5.153080|4.639089|5.108161|3.942020|3.162126|3.040522|3.498052|4.149128|122.209596|7.505663|0.202274|13.764833|36.858105| |2.323742|2.726139|3.250848|3.931872|3.674439|4.008205|3.347211|2.778450|2.660571|2.962127|3.590775|108.965983|5.010593|0.132268|7.975793|13.703965|36.858105| |2.356862|2.718900|3.196111|3.695803|3.418433|3.548623|3.029061|2.613465|2.558883|2.855652|3.550156|96.308743|4.422793|0.110590|6.838679|7.992971|14.476174|53.358707| |2.742641|3.182797|3.812427|4.318432|3.826583|3.733855|3.119309|2.749018|2.780022|3.203055|4.059971|93.847867|5.022467|0.116840|7.982653|7.061227|8.432749|19.592633|36.858105| |3.322228|4.031776|5.222814|6.180585|4.968661|4.547118|3.566893|3.116253|3.231681|3.937949|4.974644|101.135427|7.515381|0.155100|13.691527|8.021672|7.052654|10.870415|13.775734|36.858105| |3.796855|4.611077|7.033852|7.958510|5.114085|4.358789|3.330791|2.938194|3.124794|3.971349|5.229807|93.184304|13.355872|0.259060|7.984364|5.628661|4.218671|5.309360|4.469332|6.283139|73.516695| |3.025140|3.486870|4.694663|5.225674|3.929272|3.639010|2.899551|2.544110|2.628753|3.166472|4.138070|85.833122|7.955302|0.211255|6.226457|5.313160|4.089857|4.981800|3.919774|4.924748|24.394800|36.858105| |2.863300|3.115668|4.008388|4.062202|3.159019|2.894859|2.401196|2.171584|2.268304|2.690383|3.647971|72.094904|5.279051|0.133609|4.724721|4.112642|3.501294|4.530426|3.619069|4.307389|14.681651|12.506655|36.858105| |3.113389|3.292963|4.200566|4.007180|3.099704|2.768037|2.317798|2.135902|2.267693|2.707189|3.770348|68.711384|4.806794|0.121012|4.103290|3.504117|3.012868|3.964779|3.217876|3.850169|13.321907|8.914322|17.531729|0.500000| |2.340571|2.503824|3.051437|3.131740|2.589409|2.459138|2.097969|1.900591|1.953383|2.247112|3.023682|65.181714|3.914171|0.105771|3.694012|3.504937|3.120326|3.999233|3.042896|3.385188|9.166906|7.499404|12.467064|0.245146|36.858105| |2.182386|2.270983|2.692015|2.685316|2.257594|2.133216|1.852850|1.705059|1.761450|2.007680|2.742741|57.820298|3.191946|0.084219|3.132705|2.964903|2.770245|3.698775|2.838389|3.049074|7.162379|4.991538|7.786708|0.189363|12.509735|53.358707| |2.274907|2.371889|2.831129|2.817240|2.349330|2.208049|1.909125|1.756139|1.819162|2.083734|2.850719|59.235927|3.361735|0.086410|3.405270|3.178318|3.013467|4.117614|3.209854|3.419505|7.547655|5.033599|7.918176|0.185335|9.413837|25.437133|0.500000| |2.245480|2.293856|2.692796|2.620628|2.200113|2.052471|1.791155|1.666158|1.736579|1.983076|2.747227|55.462008|3.025325|0.079464|2.895923|2.690079|2.499577|3.362934|2.619095|2.845257|6.839553|4.563960|7.032460|0.199971|9.178594|25.633093|0.326504|0.500000| 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|1.478070|1.499608|1.665282|1.658682|1.487112|1.440810|1.308797|1.228266|1.253998|1.373301|1.878164|42.319389|1.846173|0.049677|1.888803|1.871806|1.874794|2.578067|1.909215|1.906718|3.689247|2.300811|2.732446|0.072757|3.233084|5.687369|0.111834|0.111829|5.625292|9.116628|25.527215|0.500000| |1.489851|1.521435|1.698499|1.703351|1.525858|1.484726|1.345683|1.256962|1.279149|1.401386|1.907527|43.649583|1.913314|0.052182|1.928585|1.923946|1.897438|2.555902|1.880304|1.903901|3.845197|2.460667|2.914085|0.077274|3.640474|6.263610|0.114206|0.121873|6.907697|8.988336|25.564748|0.325637|0.500000| |1.501444|1.546778|1.735617|1.757877|1.576169|1.543291|1.395841|1.296296|1.313277|1.438239|1.944874|45.482056|1.995249|0.054122|2.064545|2.085843|2.100378|2.852037|2.072988|2.056408|3.969279|2.533534|2.978333|0.076576|3.666593|6.291349|0.122626|0.114647|6.907646|8.992597|25.563090|0.325679|0.323670|0.500000| |2.821964|3.047249|3.875649|3.896744|3.058778|2.803290|2.339047|2.124123|2.220805|2.625217|3.572997|70.373626|4.955298|0.118915|5.021456|4.299902|3.857608|5.263486|4.350090|5.050220|12.408392|7.899262|13.589889|0.258340|8.249197|10.226793|0.275413|0.180504|4.968230|4.115606|4.332970|0.079875|0.081328|0.086859|73.516695| |17.535800|8.864444|6.721785|4.631448|4.003520|3.092535|2.740220|2.860672|3.496559|4.428023|8.290765|73.598731|3.646817|0.087250|3.226001|2.617743|2.357395|3.322260|2.893270|3.480585|6.670684|2.995257|2.921473|0.088253|2.376905|3.073703|0.066252|0.064699|1.921881|1.821458|2.169230|0.042666|0.042576|0.043106|5.278071|0.500000| |17.637730|8.944540|5.560355|4.193886|4.018778|3.119721|2.877378|3.162951|4.060029|4.954089|10.419929|76.150313|3.220430|0.080710|2.813867|2.360482|2.120440|2.929153|2.467804|2.905067|5.624686|2.604770|2.466526|0.073606|2.068787|2.643548|0.056002|0.055392|1.687013|1.593132|1.928388|0.037933|0.038178|0.038449|4.332881|0.300366|0.500000| |17.536319|8.870227|6.712004|4.626630|4.006393|3.097040|2.746556|2.868831|3.507170|4.437320|8.310388|73.761734|3.639867|0.090525|3.024741|2.500673|2.203912|3.009841|2.536585|3.055111|6.798029|3.105657|2.975364|0.092324|2.435668|3.082457|0.064803|0.065551|1.925513|1.800104|2.148395|0.042021|0.042634|0.042510|5.075470|0.301809|0.300377|0.500000| |7.029805|8.820983|17.770164|9.001870|5.631884|4.119020|3.294632|3.154669|3.665814|5.037567|7.805296|87.038216|6.983771|0.148960|5.151969|3.788715|3.153388|4.270668|3.768964|5.118744|14.417725|5.246948|4.735633|0.144276|3.443511|4.156675|0.089749|0.086016|2.474639|2.237843|2.604047|0.050117|0.051051|0.051928|8.112371|0.192033|0.140965|0.192104|0.500000| |2.999771|3.921283|4.616016|6.825361|8.765358|17.793090|9.093032|5.643269|4.943437|5.588182|5.649090|223.677653|7.109608|0.232678|6.674920|6.582423|4.801362|5.430057|4.037462|4.877258|8.313914|4.042303|3.114892|0.080635|2.664466|3.096234|0.065356|0.060010|2.016108|1.789161|2.202267|0.042074|0.043571|0.045575|5.340993|0.078317|0.076673|0.078370|0.108663|0.500000| |2.764482|3.376583|3.162511|3.588690|4.913097|5.644598|8.844043|17.760220|8.982585|5.613215|5.774724|219.997762|3.044266|0.086682|2.891361|2.757665|2.487014|3.202133|2.439787|2.690481|4.488844|2.235961|1.938618|0.053008|1.723155|2.121477|0.044472|0.042349|1.417498|1.308450|1.641835|0.031982|0.032700|0.033697|3.379162|0.070093|0.078076|0.070299|0.074641|0.124729|0.500000| |3.973119|4.960211|4.043196|4.181852|5.613943|4.939857|5.641180|8.968506|17.751255|8.908779|10.150054|130.187546|3.217012|0.087027|2.926825|2.614559|2.337873|3.105346|2.479716|2.828637|4.885813|2.343062|2.068015|0.057977|1.796497|2.231250|0.046959|0.045175|1.467812|1.364098|1.692272|0.033077|0.033639|0.034412|3.610960|0.096071|0.118271|0.096399|0.092044|0.107409|0.214318|0.500000| |2.471191|2.985802|3.667117|4.785388|4.475378|5.217737|4.062540|3.179252|2.988879|3.373596|3.953074|131.467069|6.877380|0.220355|8.856779|17.708882|8.910842|7.767475|5.050405|5.657852|9.286285|5.271135|3.926284|0.093415|3.463844|3.892583|0.082917|0.072161|2.548162|2.191704|2.688164|0.050526|0.052719|0.056620|6.871466|0.067387|0.062240|0.066304|0.096798|0.199731|0.077456|0.071201|0.500000| |2.065673|2.389515|2.781426|3.304605|3.179338|3.551777|3.086849|2.569085|2.419718|2.624995|3.185782|106.171184|4.073963|0.112804|5.657278|8.891199|17.713230|12.731910|5.917355|5.044726|6.278051|3.557218|3.094412|0.074484|2.876726|3.499741|0.076564|0.064311|2.388889|2.130105|2.668531|0.050706|0.051530|0.057349|5.927603|0.057909|0.052947|0.054807|0.075046|0.117966|0.065040|0.059575|0.214861|0.500000| |2.668959|3.005563|3.473649|3.733090|3.359324|3.220616|2.780684|2.527328|2.586809|2.942727|3.830394|84.058007|4.081408|0.096334|5.656738|5.049421|5.923803|12.710273|17.715019|8.913902|6.752424|3.356294|3.240338|0.081967|2.766908|3.632991|0.084410|0.069202|2.358490|2.224987|2.683002|0.052305|0.050710|0.056040|7.013684|0.079767|0.067266|0.068142|0.096521|0.093706|0.063101|0.065323|0.109194|0.129987|0.500000| |3.929682|4.757713|6.261339|6.636246|5.080116|4.289221|3.417271|3.108270|3.355547|4.217525|5.605189|94.154251|6.909552|0.139632|8.845171|5.664999|5.047808|7.756897|8.922347|17.726405|11.144746|4.631303|4.234381|0.110212|3.254813|4.071858|0.093350|0.079399|2.500836|2.293644|2.696133|0.052052|0.051663|0.055145|8.836693|0.118045|0.093234|0.098164|0.174138|0.120498|0.074321|0.082649|0.123609|0.109144|0.214753|0.500000| |2.914403|3.337673|4.342061|4.795894|3.765129|3.530604|2.856262|2.515293|2.588231|3.080009|4.017679|85.240280|6.614465|0.200180|4.967887|4.474106|3.502983|4.232958|3.261120|3.971162|16.517608|17.529954|8.794612|0.213305|6.741202|6.097821|0.118874|0.117353|3.556129|2.846249|3.300735|0.060701|0.066135|0.066543|10.104230|0.078381|0.070411|0.084763|0.131406|0.108150|0.061694|0.064290|0.130985|0.087520|0.079024|0.105470|0.500000| |2.696279|3.123557|4.069168|4.746730|3.771225|3.682972|2.941079|2.525997|2.548284|3.003434|3.826721|89.662503|7.485519|0.211669|6.952127|6.653716|4.955496|5.719147|4.285288|5.183245|16.492780|17.552198|8.902646|0.174612|6.926644|6.442744|0.134725|0.114895|3.806328|3.029203|3.511551|0.064286|0.068748|0.072563|12.758045|0.074485|0.065691|0.075445|0.120297|0.118458|0.061982|0.062774|0.187815|0.119643|0.098949|0.126220|0.299284|0.500000| |2.257196|2.396289|2.872242|2.928561|2.458919|2.341021|2.017247|1.837778|1.888082|2.156908|2.910144|62.951554|3.554734|0.098944|3.243957|3.100329|2.747247|3.495338|2.644390|2.943355|8.109268|6.418744|8.659092|0.214553|17.640482|12.196935|0.182444|0.225438|6.624251|4.474464|4.885893|0.085470|0.099860|0.095272|10.348401|0.062892|0.055754|0.066133|0.089275|0.069986|0.046479|0.048445|0.087272|0.071374|0.067234|0.079417|0.185754|0.159647|0.500000| |2.178756|2.362639|2.863633|3.030963|2.554507|2.487164|2.125197|1.901701|1.927142|2.194627|2.902963|67.212516|3.875218|0.107021|3.825670|3.821489|3.441991|4.312322|3.171922|3.440321|8.520621|7.001967|8.804544|0.173261|17.633419|12.357113|0.218395|0.180982|7.217211|4.681230|5.161176|0.089141|0.100859|0.106489|12.755786|0.061297|0.053987|0.062129|0.087288|0.076227|0.048019|0.049002|0.106283|0.089508|0.079036|0.088884|0.172651|0.212663|0.298237|0.500000| |1.795265|1.859495|2.135829|2.155442|1.882432|1.819254|1.615297|1.491318|1.522137|1.695961|2.299972|51.691567|2.500999|0.068593|2.454426|2.422575|2.301770|3.026716|2.245804|2.352022|5.254545|3.598545|4.549596|0.117325|6.892708|12.422350|0.179008|0.219710|17.605487|8.740961|9.318065|0.142593|0.201189|0.168804|7.466946|0.050906|0.045285|0.051868|0.065176|0.053916|0.038350|0.039612|0.066990|0.061490|0.059017|0.063481|0.097458|0.098848|0.197600|0.180866|0.500000| |1.810382|1.902725|2.207462|2.269148|1.980484|1.933706|1.707140|1.559713|1.580836|1.762113|2.363500|54.960910|2.696835|0.073276|2.770229|2.795699|2.725670|3.598397|2.621848|2.676010|5.580887|3.834802|4.785674|0.113871|7.016150|12.480667|0.219059|0.180452|17.611656|8.764632|9.406582|0.143423|0.170721|0.203429|8.675824|0.051688|0.045618|0.051432|0.066852|0.058021|0.040025|0.040881|0.076163|0.073080|0.068533|0.070580|0.098361|0.111840|0.164989|0.223437|0.300822|0.500000| |1.786410|1.823581|2.072395|2.057025|1.798491|1.721346|1.535819|1.431965|1.471790|1.639527|2.247281|48.846261|2.336139|0.061499|2.416466|2.348564|2.341938|3.262001|2.463839|2.476323|4.816159|3.027001|3.851437|0.099949|4.562281|9.425709|0.206659|0.173412|8.731874|17.619755|12.419761|0.222916|0.178806|0.218469|7.745490|0.052126|0.045141|0.050625|0.063554|0.050469|0.036889|0.038536|0.062072|0.061859|0.067341|0.067705|0.076713|0.084160|0.110846|0.122826|0.171737|0.209215|0.500000| 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