CompChem-Database: details for selected entry

CHEMBL5192463_p0 (2534849)

FormulaC63H71F3N8O11
MW1173.3
InChIKeyWGVCLDOPDHPOLT-RNSUWHILNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms85
Number_Rings10
Number_Bonds165
Rotat_Bonds24
Unbranched_Chain7
Chiral_Centers5
ONatoms19
HB_Donor1
HB_Acceptor5
OpenEye_HB_Donors1
OpenEye_HB_Acceptors10
Lipinski_HB_Donors1
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP7.89
logP8.5119
PSA180.63
MR327.863
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-425.3521
PM7_Total_Energy_ev-14829.3336
PM7_Electronic_Energy_ev-220600.3409
PM7_Dipole_Debye6.0834
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.504
PM7_LUMO_Energy_ev-0.291
PM7_COSMO_Area_square_ang977.3
PM7_COSMO_Volue_cubic_ang1409.01
PM7_Electron_Affinity_ev0.291
PM7_Ionization_Energy_ev7.504
PM7_Energy_Gap_ev7.213
PM7_Global_Hardness_ev3.6065
PM7_Global_Softness_ev0.2772771384999307
PM7_Chemical_Potential_ev-3.8975
PM7_Electronigativity_ev3.8975
PM7_Back_Donation_Energy_ev-0.901625
PM7_Electrophilicity_ev2.1059900526826563
OPENEYE_Name[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4-diacetoxy-6-[2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethoxy]-5-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]methyl acetate
SMILESc1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4c5ccc(cc5)OCCOCCOC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F)c7ccc(cc7)N8CCN(CC8)C)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILESCCn1c2ccccc2c2c1ccc(c2)c1nc(c(n1c1ccc(cc1)OCCOCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C
InChI1/C63H71F3N8O11/c1-7-73-52-11-9-8-10-50(52)51-38-45(16-25-53(51)73)60-67-55(43-12-17-46(18-13-43)71-30-26-69(5)27-31-71)57(44-14-19-47(20-15-44)72-32-28-70(6)29-33-72)74(60)48-21-23-49(24-22-48)80-36-34-79-35-37-81-61-56(68-62(78)63(64,65)66)59(84-42(4)77)58(83-41(3)76)54(85-61)39-82-40(2)75/h8-25,38,54,56,58-59,61H,7,26-37,39H2,1-6H3,(H,68,78)/f/h68H
InChI_3D1S/C63H71F3N8O11/c1-7-73-52-11-9-8-10-50(52)51-38-45(16-25-53(51)73)60-67-55(43-12-17-46(18-13-43)71-30-26-69(5)27-31-71)57(44-14-19-47(20-15-44)72-32-28-70(6)29-33-72)74(60)48-21-23-49(24-22-48)80-36-34-79-35-37-81-61-56(68-62(78)63(64,65)66)59(84-42(4)77)58(83-41(3)76)54(85-61)39-82-40(2)75/h8-25,38,54,56,58-59,61H,7,26-37,39H2,1-6H3,(H,68,78)/t54-,56-,58-,59-,61-/m1/s1
AuxInfo1/1/N:54,53,52,51,55,56,58,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,42,43,44,45,38,39,40,41,61,62,59,60,19,57,37,36,35,22,23,24,28,29,27,30,20,21,25,26,49,31,46,32,48,47,33,50,34,63,83,84,85,64,71,69,70,67,68,65,66,75,74,73,72,82,77,81,80,79,78,76/E:(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)(30,31)(32,33)(64,65,66)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;d3;s19s20;s5d6;s7d8;s4d19;d9s20;s10d21;s11d12;s13d14;s15d16;s17d18;s22;s23d31;s24;;;;;;;;;s38;s39;s40;s41;;s46;s47;s48;s46;s35;s36;s37;;;;s49;s54;;;s59;s60;s34;s31d33;s25s26s58;s27s32s33;s28s38s39;s29s40s41;s42s43s55;s44s45s56;s34s46;d34;d35;d36;d37;s49s50;s30s59;s35s47;s36s48;s37s57;s50s60;s61s62;s63;s63;s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s71;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.956,-3.7308,0;8.3324,-2.0371,0;5.2869,-5.5414,0;7.0137,-5.373,0;.6786,.7423,0;4.2719,.7349,0;3.357,-4.4121,0;2.6614,-2.8226,0;8.9373,-3.9488,0;9.3137,-2.2552,0;5.3844,-6.5419,0;7.1112,-6.3735,0;2.4361,-4.8151,0;1.7405,-3.2256,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;7.6585,-2.776,0;6.102,-4.9621,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;3.465,-3.4179,0;9.6211,-3.2121,0;6.2971,-6.963,0;1.6232,-4.2239,0;6.6824,-2.5591,0;5.9322,-3.2203,0;5.2851,-1.7356,0;-1.796,-4.9783,0;-4.8139,-4.8614,0;-6.4305,-7.4158,0;-5.6298,-10.8986,0;10.8948,-4.3838,0;11.2712,-2.6903,0;5.5791,-8.5377,0;7.3057,-8.3693,0;11.876,-4.6018,0;12.2523,-2.9083,0;5.6766,-9.538,0;7.4033,-9.3697,0;-2.4328,-7.3036,0;-3.1236,-6.5804,0;-4.0965,-6.8114,0;-4.3817,-7.7754,0;-2.7179,-8.2675,0;-5.2121,-3.9441,0;-7.424,-7.302,0;-6.2275,-11.7003,0;2.4638,3.122,0;13.5358,-4.0821,0;6.6862,-10.9543,0;-5.4276,-9.1784,0;2.4652,2.122,0;.5962,-5.6186,0;-.7303,-8.4892,0;.4853,-6.6124,0;.2636,-8.6001,0;-1.203,-4.1731,0;6.2823,-1.6411,0;2.4666,1.122,0;5.0682,-2.7163,0;10.5973,-3.4291,0;6.3941,-7.9583,0;12.5596,-3.8652,0;6.5892,-9.959,0;-1.3951,-5.8944,0;-2.7898,-4.8674,0;-5.4092,-5.6649,0;-6.0323,-8.3331,0;-4.6366,-11.0153,0;-3.6938,-8.5083,0;.7071,-4.6248,0;-3.8204,-4.9752,0;-5.8352,-6.6123,0;-6.0253,-9.9801,0;-1.7241,-8.3784,0;.3745,-7.6063,0;-2.0083,-3.5801,0;-.3978,-4.766,0;-.6101,-3.3678,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.6175,-4.0988,0;8.1816,-1.5604,0;4.8319,-5.334,0;7.42,-5.0816,0;.527,1.2188,0;4.4295,1.2094,0;3.76,-4.708,0;2.7176,-2.3258,0;9.086,-4.4262,0;9.6505,-1.8857,0;4.9768,-6.8315,0;7.5671,-6.579,0;2.3821,-5.3122,0;1.3388,-2.9279,0;3.4721,-1.6603,0;10.399,-4.4479,0;10.8723,-4.8833,0;11.4623,-2.2283,0;10.8491,-2.4222,0;5.3641,-8.0863,0;5.0973,-8.6714,0;7.8043,-8.4075,0;7.4294,-7.8849,0;11.6835,-5.0633,0;12.2965,-4.8723,0;12.7478,-2.8414,0;12.2734,-2.4088,0;5.1782,-9.4985,0;5.5502,-10.0218,0;7.6208,-9.8199,0;7.8847,-9.2346,0;-1.985,-7.5261,0;-2.707,-6.3039,0;-4.1263,-6.3123,0;-4.8288,-7.5515,0;-2.6852,-8.7664,0;-5.6708,-4.1432,0;-4.7535,-3.745,0;-5.4112,-3.4855,0;-7.4809,-7.7988,0;-7.3671,-6.8053,0;-7.9207,-7.2451,0;-5.8266,-11.9992,0;-6.6283,-11.4015,0;-6.5263,-12.1012,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;13.4273,-4.5702,0;13.6442,-3.594,0;14.0239,-4.1906,0;6.1886,-11.0028,0;7.1839,-10.9057,0;6.7348,-11.4519,0;-5.0267,-9.4772,0;-5.8285,-8.8796,0;2.9652,2.1227,0;1.9652,2.1213,0;.0993,-5.5632,0;1.0931,-5.674,0;-.7857,-8.9862,0;-.6748,-7.9923,0;.9822,-6.6679,0;-.0116,-6.557,0;.7605,-8.6555,0;.2081,-9.097,0;-.8982,-5.9499,0;
DuplicatesCHEMBL5192463_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192463_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192463_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192463_p0.sdf