CompChem-Database: details for selected entry

CHEMBL5194346_p7 (2536956)

FormulaC60H80N13O5S
MW1095.44
InChIKeyNEBQLCJXQCQWAT-KGRIMIDHNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms159
Number_Heavy_Atoms79
Number_Rings9
Number_Bonds167
Rotat_Bonds27
Unbranched_Chain7
Chiral_Centers5
ONatoms18
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP6.76
logP10.1723
PSA235.52
MR329.944
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol41.45622
PM7_Total_Energy_ev-12517.69333
PM7_Electronic_Energy_ev-202266.53365
PM7_Dipole_Debye29.44626
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.735
PM7_LUMO_Energy_ev-3.162
PM7_COSMO_Area_square_ang910.56
PM7_COSMO_Volue_cubic_ang1392.32
PM7_Electron_Affinity_ev3.162
PM7_Ionization_Energy_ev9.735
PM7_Energy_Gap_ev6.573
PM7_Global_Hardness_ev3.2865
PM7_Global_Softness_ev0.3042750646584512
PM7_Chemical_Potential_ev-6.4485
PM7_Electronigativity_ev6.4485
PM7_Back_Donation_Energy_ev-0.821625
PM7_Electrophilicity_ev6.326358169785486
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[8-[4-[4-[[8-anilino-9-[(3~{S})-1-propanoyl-3-piperidyl]purin-2-yl]amino]phenyl]piperazin-1-ium-1-yl]octanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)Nc2nc3cnc(nc3n2C4CCCN(C4)C(=O)CC)Nc5ccc(cc5)N6CC[NH+](CC6)CCCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NC(c8ccc(cc8)c9c(ncs9)C)C)O)C(C)(C)C
Canonical_SMILESCCC(=O)N1CCC[C@@H](C1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CC[N@H+](CC1)CCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)O
InChI1/C60H79N13O5S/c1-7-52(76)71-30-16-19-47(37-71)73-55-49(66-59(73)65-44-17-12-11-13-18-44)36-61-58(68-55)64-45-25-27-46(28-26-45)70-33-31-69(32-34-70)29-15-10-8-9-14-20-51(75)67-54(60(4,5)6)57(78)72-38-48(74)35-50(72)56(77)63-40(2)42-21-23-43(24-22-42)53-41(3)62-39-79-53/h11-13,17-18,21-28,36,39-40,47-48,50,54,74H,7-10,14-16,19-20,29-35,37-38H2,1-6H3,(H,63,77)(H,65,66)(H,67,75)(H,61,64,68)/p+1/fC60H80N13O5S/h63-65,67,69H/q+1
InChI_3D1S/C60H79N13O5S/c1-7-52(76)71-30-16-19-47(37-71)73-55-49(66-59(73)65-44-17-12-11-13-18-44)36-61-58(68-55)64-45-25-27-46(28-26-45)70-33-31-69(32-34-70)29-15-10-8-9-14-20-51(75)67-54(60(4,5)6)57(78)72-38-48(74)35-50(72)56(77)63-40(2)42-21-23-43(24-22-42)53-41(3)62-39-79-53/h11-13,17-18,21-28,36,39-40,47-48,50,54,74H,7-10,14-16,19-20,29-35,37-38H2,1-6H3,(H,63,77)(H,65,66)(H,67,75)(H,61,64,68)/p+1/t40-,47-,48+,50-,54+/m0/s1
AuxInfo1/1/N:45,46,44,47,48,49,50,54,53,55,1,2,3,52,56,31,10,11,32,51,6,7,4,5,12,13,8,9,57,34,37,38,35,36,33,14,39,40,15,58,23,17,16,21,20,19,42,43,18,41,30,28,22,59,24,27,29,25,26,60,61,62,72,70,71,63,73,64,69,66,67,68,65,78,77,75,74,76,79/E:(4,5,6)(12,13)(17,18)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;;;s4d5;s6d7;d14;s8d9;s12d13;d10s11;s16;d22;s18;;;;;;;;s31;;s31;;;s35;s36;;;s27s33;s32s39;s33s40;s23;;;;;;s28s45;s30;s51;s52;s53;s54;s55;s56;s17s46;s29;s47s48s49s59;s14d25;d15s23;s18d26;d24s25;s24s26s42;s19s35s36;s28s34s39;s29s40s41;s37s38s57;s20s25;s21s26;s27s58;s30s59;d27;d28;d29;d30;s43;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s70;s71;s72;s73;s78;s69;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-18.5476,12.6724,0;-20.1058,11.9093,0;-18.1055,11.7696,0;-19.6637,11.0066,0;-4.1276,-.3855,0;-4.993,-1.8893,0;3.4203,.728,0;4.9229,-.1394,0;-3.2564,-.8869,0;-4.1218,-2.3907,0;;-21.1118,14.7994,0;-19.5455,12.7377,0;-18.6613,10.9321,0;.868,-.5079,0;-4.9915,-.8893,0;-3.249,-1.892,0;3.9177,-.1454,0;-19.9853,13.6358,0;-19.5146,14.5181,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-16.1636,9.2424,0;-.9744,-4.0934,0;-12.855,9.6086,0;-10.5889,8.836,0;2.3778,-4.4953,0;2.7489,-3.5666,0;-15.1249,10.8582,0;1.3825,-4.6361,0;-5.8569,.6095,0;-6.7222,-.8941,0;-6.728,1.1108,0;-7.5933,-.3928,0;1.1395,-2.9182,0;-13.552,11.254,0;-14.592,10.0121,0;2.1348,-2.7774,0;-14.4819,11.626,0;-18.5243,14.6571,0;-1.7219,-5.9485,0;-17.4518,8.4624,0;-10.0354,10.6331,0;-11.3168,11.2315,0;-10.6337,9.3517,0;-1.3482,-5.0209,0;-10.2474,7.8962,0;-9.9058,6.9563,0;-9.5643,6.0164,0;-9.2228,5.0766,0;-8.8813,4.1367,0;-8.5397,3.1968,0;-8.1982,2.2569,0;-17.8917,9.3605,0;-11.9151,9.9501,0;-10.9753,10.2916,0;-.868,-.5079,0;-20.2111,15.2376,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.8582,-.3905,0;.7583,-3.8482,0;-13.6207,10.2517,0;-7.6005,.6122,0;-2.3823,-2.3908,0;3.4178,-1.0114,0;-16.9936,9.8003,0;-11.5736,9.0102,0;-16.2318,8.2448,0;-1.5908,-3.306,0;-13.0292,8.6238,0;-9.9457,9.6018,0;-13.6644,13.1733,0;-20.9712,13.8049,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-18.2693,13.0878,0;-20.6046,11.9441,0;-17.6066,11.737,0;-19.9439,10.5924,0;-4.129,.1145,0;-5.426,-2.1393,0;2.9203,.7295,0;5.1742,-.5717,0;-2.8245,-.635,0;-4.1226,-2.8907,0;0,.5,0;-21.5533,15.0342,0;2.8672,-4.5978,0;2.3613,-4.995,0;3.0835,-3.1951,0;3.1734,-3.8308,0;-15.4729,11.2172,0;-15.5181,10.5493,0;1.5384,-5.1112,0;.9422,-4.873,0;-5.3645,.5225,0;-5.6861,1.0794,0;-7.0427,-1.2779,0;-6.3995,-1.2761,0;-6.4064,1.4937,0;-7.0485,1.4946,0;-8.0862,-.3085,0;-7.7628,-.8632,0;.6507,-2.8128,0;1.1575,-2.4185,0;-13.0594,11.1682,0;-13.4155,11.735,0;-14.4212,9.5422,0;2.5765,-2.5431,0;-14.897,11.9049,0;-18.4548,14.162,0;-18.5938,15.1523,0;-18.0292,14.7267,0;-2.1857,-5.7616,0;-1.2582,-6.1353,0;-1.9088,-6.4122,0;-17.0028,8.6823,0;-17.9009,8.2425,0;-17.2319,8.0134,0;-9.8646,10.1632,0;-10.2061,11.1031,0;-9.5654,10.8039,0;-10.8468,11.4022,0;-11.7867,11.0607,0;-11.4875,11.7014,0;-11.1037,9.181,0;-10.1638,9.5225,0;-10.463,8.8818,0;-1.812,-4.834,0;-.8844,-5.2078,0;-10.7173,7.7254,0;-9.7774,8.0669,0;-10.3758,6.7855,0;-9.4359,7.1271,0;-10.0342,5.8457,0;-9.0944,6.1872,0;-9.6927,4.9058,0;-8.7528,5.2473,0;-9.3512,3.9659,0;-8.4113,4.3074,0;-9.0097,3.026,0;-8.0698,3.3676,0;-8.6681,2.0862,0;-7.7283,2.4277,0;-18.3407,9.1406,0;-12.0859,10.42,0;-2.3816,-2.8908,0;3.6678,-1.4444,0;-16.9595,10.2991,0;-11.8952,8.6274,0;-13.9305,13.5966,0;-8.0926,.5237,0;
DuplicatesCHEMBL5194346_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p7.sdf