CompChem-Database: details for selected entry

CHEMBL5192933_s0_p7 (2535381)

FormulaC52H90N16O10S
MW1131.44
InChIKeyNNWSTRLBDNNADX-ALERIULZNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms169
Number_Heavy_Atoms79
Number_Rings2
Number_Bonds170
Rotat_Bonds44
Unbranched_Chain4
Chiral_Centers4
ONatoms26
HB_Donor12
HB_Acceptor6
OpenEye_HB_Donors24
OpenEye_HB_Acceptors6
Lipinski_HB_Donors16
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-0.2
logP8.3296
PSA469.04
MR307.886
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol298.70268
PM7_Total_Energy_ev-13682.64162
PM7_Electronic_Energy_ev-208540.27962
PM7_Dipole_Debye31.4864
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.223
PM7_LUMO_Energy_ev-7.59
PM7_COSMO_Area_square_ang1076.18
PM7_COSMO_Volue_cubic_ang1413.11
PM7_Electron_Affinity_ev7.59
PM7_Ionization_Energy_ev14.223
PM7_Energy_Gap_ev6.633
PM7_Global_Hardness_ev3.3165
PM7_Global_Softness_ev0.3015226895823911
PM7_Chemical_Potential_ev-10.9065
PM7_Electronigativity_ev10.9065
PM7_Back_Donation_Energy_ev-0.829125
PM7_Electrophilicity_ev17.933324626865673
OPENEYE_Name[amino-[[(4~{S})-4-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-[2-[2-[2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-methoxycarbonyl-butyl]carbamoyl]butyl]amino]-2-oxo-ethoxy]-3-~{tert}-butyl-5-methyl-phenyl]sulfanyl-6-~{tert}-butyl-4-methyl-phenoxy]acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1c(cc(c(c1C(C)(C)C)OCC(=O)NC(C(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)Sc2cc(cc(c2OCC(=O)NC(C(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)(C)C)C)C
Canonical_SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)COc1c(cc(cc1C(C)(C)C)C)Sc1cc(C)cc(c1OCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CCCNC(=[NH2])N)CCCNC(=[NH2])N)C(C)(C)C)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C52H86N16O10S/c1-29-23-31(51(3,4)5)41(77-27-39(69)65-33(15-11-19-61-47(53)54)43(71)67-35(45(73)75-9)17-13-21-63-49(57)58)37(25-29)79-38-26-30(2)24-32(52(6,7)8)42(38)78-28-40(70)66-34(16-12-20-62-48(55)56)44(72)68-36(46(74)76-10)18-14-22-64-50(59)60/h23-26,33-36H,11-22,27-28H2,1-10H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)/p+4/fC52H90N16O10S/h61-68H,53-60H2/q+4
InChI_3D1S/C52H90N16O10S/c1-29-23-31(51(3,4)5)41(77-27-39(69)65-33(15-11-19-61-47(53)54)43(71)67-35(45(73)75-9)17-13-21-63-49(57)58)37(25-29)79-38-26-30(2)24-32(52(6,7)8)42(38)78-28-40(70)66-34(16-12-20-62-48(55)56)44(72)68-36(46(74)76-10)18-14-22-64-50(59)60/h23-26,33-36,61-64H,11-22,27-28,53-60H2,1-10H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)/t33-,34-,35-,36-/m0/s1
AuxInfo1/1/N:23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,1,2,3,4,33,34,5,6,7,8,47,48,49,50,11,12,13,14,9,10,15,16,17,18,19,20,21,22,51,52,53,57,54,58,55,59,56,60,65,66,67,68,61,62,63,64,69,70,71,72,73,74,77,78,75,76,79/E:(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)(53,54,55,56)(57,58,59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;;;;;;;;;;s5;s6;;;;;;;;;s13;s14;;;;;s35;s36;s37;s38;s35;s36;s37;s38;s15s39;s16s40;s17s41;s18s42;s7s25s26s27;s8s28s29s30;d19;d20;d21;d22;s19;s20;s21;s22;s13s47;s14s48;s15s49;s16s50;s19s43;s20s44;s21s45;s22s46;d13;d14;d15;d16;d17;d18;s9s33;s10s34;s17s31;s18s32;s11s12;s1;s2;s3;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s53;s54;s55;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s62;s63;s64;s65;s66;s67;s68;s53;s54;s55;s56;/rC:;-2.6071,4.5156,0;-.8675,1.5027,0;-1.7395,3.013,0;-.8675,.4975,0;-2.61,3.5156,0;.8675,.4975,0;-1.7425,5.0181,0;.8675,1.5027,0;-.872,4.5155,0;0,2.0104,0;-.866,3.5104,0;4.1147,1.3681,0;.6351,7.395,0;5.3442,.4985,0;.4967,8.8946,0;7.8416,-.3749,0;-.3759,11.1241,0;8.857,4.8182,0;5.9992,8.0448,0;5.9623,-4.8694,0;3.4813,14.0996,0;-1.7328,-.0038,0;-3.4767,3.0168,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;-.7439,6.0196,0;-2.7439,6.0167,0;-1.7454,7.0181,0;9.3391,-1.2454,0;-1.2375,9.6215,0;3.2502,1.8707,0;.638,6.395,0;6.8519,3.0921,0;3.4967,8.9034,0;6.8357,-2.372,0;1.4865,12.3616,0;6.3493,2.2276,0;2.4967,8.9005,0;6.8387,-1.372,0;.989,11.4941,0;7.3544,3.9566,0;4.4967,8.9064,0;6.8328,-3.372,0;1.9839,13.2291,0;5.8468,1.363,0;1.4967,8.8975,0;6.8416,-.372,0;.4916,10.6266,0;1.7328,-.0038,0;-1.7439,6.0181,0;9.3544,3.9507,0;5.5018,7.1773,0;5.0978,-4.3669,0;3.9839,13.235,0;9.3595,5.6828,0;6.9992,8.0477,0;5.9594,-5.8694,0;3.9788,14.9671,0;4.9822,1.8656,0;1.4996,7.8975,0;5.8416,-.369,0;-.0059,9.7591,0;7.857,4.8212,0;5.4967,8.9093,0;6.8298,-4.372,0;2.4814,14.0966,0;4.1118,.3681,0;-.2324,7.8924,0;4.3442,.5014,0;-.0007,8.0271,0;8.3442,.4896,0;-.3789,12.1241,0;2.3856,2.3732,0;.641,5.395,0;8.3391,-1.2424,0;-1.2405,10.6215,0;0,3.0104,0;0,-.5,0;-3.0401,4.7656,0;-1.3012,1.7514,0;-1.7409,2.513,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-3.2274,2.5835,0;-3.7261,3.4502,0;-3.9101,2.7675,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-.7432,5.5196,0;-.2439,6.0203,0;-.7447,6.5196,0;-2.7447,6.5167,0;-3.2439,6.0159,0;-2.7432,5.5167,0;-1.2454,7.0189,0;-2.2454,7.0174,0;-1.7461,7.5181,0;9.3406,-.7454,0;9.3376,-1.7454,0;9.8391,-1.2469,0;-1.7375,9.62,0;-.7375,9.623,0;-1.236,9.1215,0;3.5014,2.3029,0;2.9989,1.4384,0;.138,6.3935,0;1.138,6.3965,0;7.2841,2.8408,0;6.4196,3.3434,0;3.4982,8.4034,0;3.4952,9.4034,0;6.3357,-2.3705,0;7.3357,-2.3735,0;1.9202,12.1129,0;1.0527,12.6103,0;6.7816,1.9763,0;5.917,2.4788,0;2.4952,9.4005,0;2.4982,8.4005,0;7.3387,-1.3735,0;6.3387,-1.3705,0;1.4228,11.2454,0;.5553,11.7428,0;7.7867,3.7054,0;6.9221,4.2079,0;4.4982,8.4064,0;4.4952,9.4064,0;7.3328,-3.3734,0;6.3328,-3.3705,0;2.4177,12.9804,0;1.5502,13.4778,0;6.279,1.1117,0;1.4952,9.3975,0;6.8431,.128,0;.9253,10.3779,0;9.1031,3.5185,0;5.7531,6.745,0;5.0993,-3.8669,0;3.7352,12.8013,0;9.8595,5.6813,0;9.1108,6.1165,0;7.2505,7.6155,0;7.2479,8.4815,0;5.5256,-6.1181,0;6.3917,-6.1207,0;4.4788,14.9685,0;3.7275,15.3993,0;4.9837,2.3656,0;1.9334,7.6488,0;5.5904,-.8013,0;-.5059,9.7577,0;7.6082,5.2549,0;5.7454,9.3431,0;7.2621,-4.6232,0;2.2301,14.5289,0;9.8544,3.9493,0;5.0018,7.1758,0;4.664,-4.6156,0;4.4839,13.2365,0;
DuplicatesCHEMBL5192933_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192933_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192933_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192933_s0_p7.sdf