CompChem-Database: details for selected entry

CHEMBL5195449_p0 (2538169)

FormulaC57H66N10O8
MW1019.21
InChIKeyBINSDTLVTWZQJW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms75
Number_Rings11
Number_Bonds151
Rotat_Bonds21
Unbranched_Chain6
Chiral_Centers5
ONatoms18
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations2
XLogP30
XLogP4.93
logP4.9721
PSA184.26
MR301.528
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-78.75046
PM7_Total_Energy_ev-12111.14896
PM7_Electronic_Energy_ev-183153.04691
PM7_Dipole_Debye11.9588
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.59
PM7_LUMO_Energy_ev-0.289
PM7_COSMO_Area_square_ang857.37
PM7_COSMO_Volue_cubic_ang1244.19
PM7_Electron_Affinity_ev0.289
PM7_Ionization_Energy_ev7.59
PM7_Energy_Gap_ev7.301
PM7_Global_Hardness_ev3.6505
PM7_Global_Softness_ev0.27393507738665934
PM7_Chemical_Potential_ev-3.9395
PM7_Electronigativity_ev3.9395
PM7_Back_Donation_Energy_ev-0.912625
PM7_Electrophilicity_ev2.1256896657992055
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[2-[4-[[3-[1-(4-methoxyphenyl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-2-yl]carbazol-9-yl]methyl]triazol-1-yl]ethoxy]ethoxy]tetrahydropyran-3,4,5-triol
SMILESc1ccc2c(c1)c3cc(ccc3n2Cc4cn(nn4)CCOCCOC5C(C(C(C(O5)CO)O)O)O)c6nc(c(n6c7ccc(cc7)OC)c8ccc(cc8)N9CCN(CC9)C)c1ccc(cc1)N1CCN(CC1)C
Canonical_SMILESCOc1ccc(cc1)n1c(nc(c1c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc2c(c1)c1ccccc1n2Cc1nnn(c1)CCOCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C57H66N10O8/c1-61-22-26-63(27-23-61)42-13-8-38(9-14-42)51-52(39-10-15-43(16-11-39)64-28-24-62(2)25-29-64)67(44-17-19-45(72-3)20-18-44)56(58-51)40-12-21-49-47(34-40)46-6-4-5-7-48(46)66(49)36-41-35-65(60-59-41)30-31-73-32-33-74-57-55(71)54(70)53(69)50(37-68)75-57/h4-21,34-35,50,53-55,57,68-71H,22-33,36-37H2,1-3H3
InChI_3D1S/C57H66N10O8/c1-61-22-26-63(27-23-61)42-13-8-38(9-14-42)51-52(39-10-15-43(16-11-39)64-28-24-62(2)25-29-64)67(44-17-19-45(72-3)20-18-44)56(58-51)40-12-21-49-47(34-40)46-6-4-5-7-48(46)66(49)36-41-35-65(60-59-41)30-31-73-32-33-74-57-55(71)54(70)53(69)50(37-68)75-57/h4-21,34-35,50,53-55,57,68-71H,22-33,36-37H2,1-3H3/t50-,53-,54+,55-,57-/m1/s1
AuxInfo1/0/N:49,50,51,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,40,41,42,43,36,37,38,39,54,55,57,56,19,20,52,53,23,24,25,34,29,30,28,31,21,22,26,27,47,32,33,45,44,46,35,48,58,59,60,66,67,64,65,61,62,63,72,70,69,71,73,75,74,68/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;;d3;s19s21;s5d6;s7d8;s4d19;d9s21;s10d22;s11d12;s13d14;s15d16;s17d18;s23;s24d32;d20;s25;;;;;s36;s37;s38;s39;;s44;s44;s45;s46;;;;s34;s47;;s54;;s56;s32d35;s34;d59;s20s54s60;s26s27s52;s28s33s35;s29s36s37;s30s38s39;s40s41s49;s42s43s50;s47s48;s44;s45;s46;s53;s31s51;s48s56;s55s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s69;s70;s71;s72;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.4337,-5.1934,0;5.7066,-5.3588,0;9.5586,-2.7669,0;9.1793,-4.46,0;.6786,.7423,0;4.2719,.7349,0;8.2921,-1.3578,0;6.8002,-.4722,0;7.5295,-6.194,0;5.8024,-6.3594,0;10.5395,-2.9867,0;10.1602,-4.6797,0;8.8052,-.4935,0;7.3133,.3922,0;3.631,-1.1862,0;1.6548,3.7097,0;1.9631,-.4291,0;2.9631,-.4326,0;6.5227,-4.7808,0;8.8835,-3.5047,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.2922,-1.3428,0;6.7144,-6.7821,0;10.8452,-3.9442,0;8.3184,.3859,0;6.4274,-3.7854,0;7.1758,-3.1221,0;2.4638,3.122,0;5.7818,-2.2976,0;7.7206,-8.1902,0;5.9937,-8.3555,0;12.4962,-3.4252,0;12.117,-5.118,0;7.8164,-9.1907,0;6.0895,-9.3561,0;13.477,-3.6449,0;13.0978,-5.3377,0;-2.9536,11.8619,0;-2.0597,12.3102,0;-3.0181,10.864,0;-1.2218,11.755,0;-2.1802,10.3087,0;7.0967,-10.774,0;14.7584,-4.8209,0;9.8288,1.2338,0;2.4652,2.122,0;.4812,11.3521,0;1.3669,5.4695,0;.7758,6.2761,0;-.9978,8.6956,0;-.4066,7.8891,0;5.5655,-3.2756,0;3.2725,3.7128,0;2.9627,4.6653,0;1.9581,4.663,0;2.4666,1.122,0;6.7818,-2.2028,0;6.8097,-7.7775,0;11.8211,-4.1628,0;7.0013,-9.7786,0;13.7826,-4.6023,0;-1.2778,10.7514,0;-4.6926,11.6665,0;-3.1025,13.7156,0;-3.7184,9.2602,0;1.4544,11.122,0;8.8288,1.2458,0;-1.589,9.5022,0;.1846,7.0826,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.8405,-4.9026,0;5.252,-5.1505,0;9.4086,-2.29,0;8.8401,-4.8274,0;.527,1.2188,0;4.4295,1.2094,0;8.5363,-1.7942,0;6.3002,-.4669,0;7.985,-6.4002,0;5.3944,-6.6483,0;10.877,-2.6178,0;10.3081,-5.1574,0;9.3052,-.501,0;7.0672,.8274,0;3.4721,-1.6603,0;1.1798,3.5537,0;7.8451,-7.7059,0;8.2191,-8.2292,0;5.5117,-8.4885,0;5.7795,-7.9037,0;12.0746,-3.1564,0;12.6882,-2.9635,0;12.0936,-5.6175,0;11.621,-5.1813,0;8.298,-9.0564,0;8.0332,-9.6412,0;5.9622,-9.8396,0;5.5912,-9.3156,0;13.499,-3.1454,0;13.9726,-3.5788,0;13.5178,-5.6089,0;12.9045,-5.7989,0;-3.0958,12.3413,0;-1.7156,12.6731,0;-3.504,10.9819,0;-1.023,12.2138,0;-2.5253,9.9469,0;7.5944,-10.7263,0;6.599,-10.8217,0;7.1444,-11.2717,0;14.8677,-4.333,0;14.6491,-5.3088,0;15.2463,-4.9302,0;9.8227,.7338,0;9.8348,1.7337,0;10.3287,1.2277,0;2.9652,2.1227,0;1.9652,2.1213,0;.5963,11.8387,0;.3662,10.8656,0;1.7702,5.7651,0;.9637,5.1739,0;.3725,5.9805,0;1.179,6.5717,0;-1.4011,8.4001,0;-.5946,8.9912,0;-.0034,8.1847,0;-.8099,7.5935,0;-4.9894,12.0689,0;-2.9038,14.1744,0;-4.2153,9.2044,0;1.7973,11.4858,0;
DuplicatesCHEMBL5195449_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195449_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195449_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195449_p0.sdf