CompChem-Database: details for selected entry

CHEMBL5186806_p0 (2528671)

FormulaC59H70N10O11
MW1095.26
InChIKeyYXNJUUTVBINCMY-ODKGHGOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms80
Number_Rings10
Number_Bonds159
Rotat_Bonds24
Unbranched_Chain6
Chiral_Centers5
ONatoms21
HB_Donor1
HB_Acceptor7
OpenEye_HB_Donors1
OpenEye_HB_Acceptors12
Lipinski_HB_Donors1
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP5.95
logP6.3261
PSA210.17
MR313.816
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-255.51271
PM7_Total_Energy_ev-13298.92044
PM7_Electronic_Energy_ev-202184.53735
PM7_Dipole_Debye10.10367
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.386
PM7_LUMO_Energy_ev-0.313
PM7_COSMO_Area_square_ang937.3
PM7_COSMO_Volue_cubic_ang1348.92
PM7_Electron_Affinity_ev0.313
PM7_Ionization_Energy_ev7.386
PM7_Energy_Gap_ev7.073
PM7_Global_Hardness_ev3.5365
PM7_Global_Softness_ev0.28276544606249115
PM7_Chemical_Potential_ev-3.8495
PM7_Electronigativity_ev3.8495
PM7_Back_Donation_Energy_ev-0.884125
PM7_Electrophilicity_ev2.0951011239926483
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[2-[2-[4-[[4-[4-[2-(9-ethylcarbazol-3-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazol-5-yl]phenyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]tetrahydropyran-2-yl]methyl acetate
SMILESc1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c([nH]4)c5ccc(cc5)N6CCN(CC6)Cc7cn(nn7)CCOCCOC8C(C(C(C(O8)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILESCCn1c2ccccc2c2c1ccc(c2)c1nc(c([nH]1)c1ccc(cc1)N1CCN(CC1)Cc1nnn(c1)CCOCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(cc1)N1CCN(CC1)C
InChI1/C59H70N10O11/c1-7-69-50-11-9-8-10-48(50)49-34-44(16-21-51(49)69)58-60-53(42-12-17-46(18-13-42)66-26-22-64(6)23-27-66)54(61-58)43-14-19-47(20-15-43)67-28-24-65(25-29-67)35-45-36-68(63-62-45)30-31-74-32-33-75-59-57(79-41(5)73)56(78-40(4)72)55(77-39(3)71)52(80-59)37-76-38(2)70/h8-21,34,36,52,55-57,59H,7,22-33,35,37H2,1-6H3,(H,60,61)/f/h61H
InChI_3D1S/C59H70N10O11/c1-7-69-50-11-9-8-10-48(50)49-34-44(16-21-51(49)69)58-60-53(42-12-17-46(18-13-42)66-26-22-64(6)23-27-66)54(61-58)43-14-19-47(20-15-43)67-28-24-65(25-29-67)35-45-36-68(63-62-45)30-31-74-32-33-75-59-57(79-41(5)73)56(78-40(4)72)55(77-39(3)71)52(80-59)37-76-38(2)70/h8-21,34,36,52,55-57,59H,7,22-33,35,37H2,1-6H3,(H,60,61)/t52-,55-,56+,57-,59-/m1/s1
AuxInfo1/1/N:51,50,48,47,49,52,55,1,2,3,9,5,6,7,8,4,11,12,13,14,10,38,39,40,41,34,35,36,37,56,57,59,58,15,53,16,54,33,31,30,32,19,20,21,28,24,25,17,18,22,23,45,26,27,43,42,44,29,46,60,63,61,62,68,69,66,67,64,65,73,71,70,72,80,79,78,76,75,77,74/E:(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;;d3;s15s17;s5d6;s7d8;s4d15;d9s17;s10d18;s11d12;s13d14;s19;s20d26;d16;s21;;;;;;;;;s34;s35;s36;s37;;s42;s42;s43;s44;s30;s31;s32;s33;;;s28;s45;s51;;s56;;s58;s26d29;s28;d61;s27s29;s16s56s62;s22s23s55;s24s34s35;s25s36s37;s38s39s52;s40s41s53;d30;d31;d32;d33;s45s46;s30s42;s31s43;s32s44;s33s54;s46s58;s57s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s63;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;7.9508,-3.7341,0;8.33,-2.041,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;8.9316,-3.9538,0;9.3109,-2.2608,0;3.631,-1.1862,0;15.257,-3.6536,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;14.5057,-4.3135,0;5.2851,-1.7356,0;25.3307,1.1903,0;26.8719,-1.8032,0;22.5676,.9172,0;23.0908,-5.9176,0;7.2954,-8.3748,0;5.5685,-8.5402,0;10.8885,-4.3921,0;11.2677,-2.6992,0;7.3912,-9.3753,0;5.6643,-9.5407,0;11.8692,-4.6118,0;12.2485,-2.919,0;24.2232,-.9512,0;24.4639,-1.9218,0;23.2639,-.6687,0;23.7379,-2.617,0;22.5379,-1.364,0;25.4403,2.1843,0;27.7864,-1.3985,0;21.7616,1.5091,0;24.0884,-5.8481,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;22.9704,-4.1897,0;2.4652,2.122,0;17.037,-3.7599,0;17.9538,-3.3605,0;20.7043,-2.1626,0;19.7875,-2.5619,0;5.0688,-2.7136,0;14.9042,-5.2323,0;15.9015,-5.1397,0;6.2851,-1.6408,0;16.1202,-4.1592,0;2.4666,1.122,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;26.1367,.5984,0;26.7651,-2.7975,0;23.4832,1.3192,0;22.6522,-6.8163,0;22.7712,-2.3417,0;24.4151,.7883,0;26.0642,-1.2136,0;22.4579,-.0768,0;22.5318,-5.0884,0;21.6211,-1.7633,0;18.8706,-2.9612,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;7.6116,-4.1014,0;8.1801,-1.564,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.0795,-4.4314,0;9.6485,-1.8919,0;3.4721,-1.6603,0;15.2093,-3.1559,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.3925,-4.4553,0;10.8651,-4.8915,0;11.4596,-2.2376,0;10.8461,-2.4304,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;11.676,-5.0729,0;12.2893,-4.883,0;12.7441,-2.8529,0;12.2704,-2.4194,0;24.7221,-.9179,0;24.7422,-2.3372,0;23.4858,-.2207,0;24.1418,-2.9118,0;22.2609,-.9477,0;25.9373,2.1295,0;24.9434,2.2391,0;25.4952,2.6813,0;27.9887,-1.8557,0;27.584,-.9413,0;28.2436,-1.1962,0;21.4656,1.1061,0;22.0575,1.9121,0;21.3586,1.8051,0;24.0536,-5.3493,0;24.1231,-6.3469,0;24.5872,-5.8133,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;23.4197,-4.409,0;22.521,-3.9705,0;2.9652,2.1227,0;1.9652,2.1213,0;17.2367,-4.2183,0;16.8374,-3.3015,0;17.7542,-2.9021,0;18.1535,-3.819,0;20.5046,-1.7042,0;20.9039,-2.621,0;19.9871,-3.0203,0;19.5878,-2.1035,0;6.5403,-1.2108,0;
DuplicatesCHEMBL5186806_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186806_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186806_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186806_p0.sdf