CompChem-Database: details for selected entry

CHEMBL5186566_p7 (2528422)

FormulaC49H82N26O4
MW1099.36
InChIKeyODWQLKUAVXJLLA-QZEJUBMZNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms161
Number_Heavy_Atoms79
Number_Rings5
Number_Bonds165
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers0
ONatoms30
HB_Donor14
HB_Acceptor13
OpenEye_HB_Donors23
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-2.81
logP-2.3742
PSA438.86
MR307.367
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol669.28122
PM7_Total_Energy_ev-13117.77339
PM7_Electronic_Energy_ev-194458.44007
PM7_Dipole_Debye34.18659
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.651
PM7_LUMO_Energy_ev-7.424
PM7_COSMO_Area_square_ang1035.7
PM7_COSMO_Volue_cubic_ang1348.25
PM7_Electron_Affinity_ev7.424
PM7_Ionization_Energy_ev14.651
PM7_Energy_Gap_ev7.227
PM7_Global_Hardness_ev3.6135
PM7_Global_Softness_ev0.2767400027674
PM7_Chemical_Potential_ev-11.0375
PM7_Electronigativity_ev11.0375
PM7_Back_Donation_Energy_ev-0.903375
PM7_Electrophilicity_ev16.8571200013837
OPENEYE_Name3-[[4-(2-acetamidoethylamino)-6-[[2-[2-[[4-[[2-[2-[[4-[(2-amino-2-oxo-ethyl)amino]-6-[bis(3-azaniumylpropyl)amino]-1,3,5-triazin-2-yl]amino]ethylamino]-2-oxo-ethyl]amino]-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]-(3-azaniumylpropyl)amino]propylammonium
SMILESc1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)CNc3nc(nc(n3)N(CCC[NH3+])CCC[NH3+])NCCNC(=O)C)NCC(=O)NCCNc4nc(nc(n4)N(CCC[NH3+])CCC[NH3+])NCC(=O)N)Cc5ccccc5
Canonical_SMILES[NH3+]CCCN(c1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(=O)N)nc(n3)N(CCC[NH3+])CCC[NH3+])nc(n2)N(Cc2ccccc2)Cc2ccccc2)nc(n1)NCCNC(=O)C)CCC[NH3+]
InChI1/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)/p+4/fC49H82N26O4/h50-53,55-63H,54H2/q+4
InChI_3D1S/C49H78N26O4/c1-35(76)55-20-23-58-41-65-45(71-48(67-41)74(28-10-18-52)29-11-19-53)62-31-39(78)57-22-25-60-43-66-46(72-49(69-43)75(33-36-12-4-2-5-13-36)34-37-14-6-3-7-15-37)63-32-40(79)56-21-24-59-42-64-44(61-30-38(54)77)70-47(68-42)73(26-8-16-50)27-9-17-51/h2-7,12-15H,8-11,16-34,50-53H2,1H3,(H2,54,77)(H,55,76)(H,56,79)(H,57,78)(H2,58,62,65,67,71)(H2,59,61,64,68,70)(H2,60,63,66,69,72)/p+4
AuxInfo1/1/N:26,1,2,3,4,5,6,32,33,34,35,7,8,9,10,36,37,38,39,47,49,48,44,46,45,40,41,42,43,29,31,30,27,28,22,11,12,23,25,24,18,17,16,14,15,13,20,21,19,60,61,62,63,59,70,72,71,69,68,67,64,66,65,51,52,50,58,57,56,54,55,53,74,75,73,76,77,79,78/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(26,27)(28,29)(33,34)(36,37)(50,51)(52,53)/F:m/E:m/rA:161nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+N+N+NNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s22;s11;s12;s23;s24;s25;;;;;s32;s33;s34;s35;s32;s33;s34;s35;;;;s44;s45;s46;d13s16;d14s17;d15s18;s13d19;s14d20;s15d21;d16s19;d17s20;d18s21;s23;s36;s37;s38;s39;s14s29;s13s30;s15s31;s16s45;s17s46;s18s44;s22s47;s25s48;s24s49;s19s27s28;s20s40s41;s21s42s43;d22;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;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;s47;s48;s48;s49;s49;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s60;s61;s62;s63;/rC:3.265,4.8809,0;6.7203,-1.1449,0;4.131,4.3808,0;2.396,4.386,0;5.8542,-1.6449,0;6.7261,-.1449,0;4.128,3.3757,0;2.393,3.3808,0;4.9852,-1.1397,0;5.8571,.3603,0;3.259,2.8705,0;4.9822,-.1346,0;;-7.7899,-2.5229,0;6.0637,-5.5027,0;.8675,-1.5027,0;-6.0548,-2.5179,0;6.9357,-7.0028,0;1.735,0,0;-6.9268,-1.0178,0;5.2006,-7.0078,0;6.9475,-11.0027,0;-8.6412,-5.028,0;-2.5966,-.5077,0;4.3316,-3.5027,0;6.9505,-12.0027,0;3.2561,1.8705,0;4.1177,.368,0;-8.6471,-4.028,0;-1.732,-.0051,0;5.1976,-4.0027,0;-8.6589,.9822,0;-5.1948,.9822,0;4.3493,-9.5129,0;2.5996,-6.5231,0;-9.5249,1.4822,0;-4.3288,1.4822,0;4.3552,-10.5129,0;1.7306,-6.0283,0;-7.7929,.4822,0;-6.0608,.4822,0;4.3434,-8.5129,0;3.4686,-7.018,0;7.8062,-8.5002,0;1.7335,-3.0027,0;-4.3227,-2.5128,0;7.8091,-9.5002,0;2.5996,-3.5027,0;-3.4582,-2.0102,0;0,-1.0052,0;-6.9179,-3.0229,0;6.9357,-6.0027,0;.8675,.5077,0;-7.7988,-1.5178,0;5.1917,-6.0027,0;1.735,-1.0052,0;-6.0548,-1.5178,0;6.0726,-7.5078,0;-7.7722,-5.5229,0;-10.3909,1.9822,0;-3.4627,1.9822,0;4.3611,-11.5128,0;.8617,-5.5334,0;-8.653,-3.028,0;-.8675,.4974,0;6.0637,-4.5027,0;.8675,-2.5027,0;-5.1873,-3.0153,0;7.8032,-7.5002,0;7.8121,-10.5002,0;3.4656,-4.0027,0;-2.5936,-1.5077,0;3.2531,.8705,0;-6.9268,-.0178,0;4.3375,-7.5129,0;6.08,-10.5053,0;-9.5042,-5.5331,0;-3.4641,-.0102,0;4.3316,-2.5027,0;3.2664,5.3809,0;7.1526,-1.3962,0;4.5644,4.6302,0;1.9641,4.6379,0;5.8535,-2.1449,0;7.1603,.1032,0;4.561,3.1257,0;1.9585,3.1333,0;4.5522,-1.3897,0;5.8601,.8603,0;6.4505,-12.0042,0;7.4505,-12.0013,0;6.9519,-12.5027,0;3.7561,1.869,0;2.7561,1.872,0;3.8664,-.0643,0;4.3689,.8002,0;-9.147,-4.031,0;-8.1471,-4.0251,0;-1.9833,.4272,0;-1.4808,-.4374,0;5.4476,-3.5697,0;4.9476,-4.4357,0;-8.4089,1.4152,0;-8.9089,.5492,0;-4.9448,.5492,0;-5.4448,1.4152,0;3.8493,-9.5158,0;4.8493,-9.5099,0;2.847,-6.0887,0;2.3522,-6.9576,0;-9.7749,1.0492,0;-9.2749,1.9152,0;-4.5788,1.9152,0;-4.0788,1.0492,0;4.8552,-10.5099,0;3.8552,-10.5158,0;1.4832,-6.4627,0;1.9781,-5.5938,0;-7.5429,.9152,0;-8.0429,.0492,0;-5.8108,.0492,0;-6.3108,.9152,0;3.8434,-8.5158,0;4.8434,-8.5099,0;3.716,-6.5835,0;3.2211,-7.4525,0;8.3062,-8.4987,0;7.3062,-8.5017,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-4.0715,-2.945,0;-4.574,-2.0805,0;7.3091,-9.5017,0;8.3091,-9.4987,0;2.8496,-3.0697,0;2.3496,-3.9357,0;-3.7095,-1.5779,0;-3.2069,-2.4425,0;-7.3407,-5.2703,0;-7.7692,-6.0229,0;-10.6409,1.5492,0;-10.1409,2.4152,0;-3.7127,2.4152,0;-3.2127,1.5492,0;4.8611,-11.5099,0;3.8611,-11.5158,0;.6142,-5.9679,0;1.1091,-5.0989,0;-9.0874,-2.7806,0;-.869,.9974,0;6.4967,-4.2527,0;.4345,-2.7527,0;-5.1858,-3.5153,0;8.2355,-7.2489,0;8.2458,-10.7489,0;3.4656,-4.5027,0;-2.1599,-1.7564,0;-10.8239,2.2322,0;-3.0297,2.2322,0;4.3641,-12.0128,0;.4272,-5.2859,0;
DuplicatesCHEMBL5186566_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186566_p7.sdf