CompChem-Database: details for selected entry

CHEMBL5185191_p7 (2526953)

FormulaC62H70F2N11O14S2
MW1295.42
InChIKeyXFRXCPKWODAGCF-BECSBRLMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms161
Number_Heavy_Atoms91
Number_Rings9
Number_Bonds169
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers3
ONatoms25
HB_Donor5
HB_Acceptor11
OpenEye_HB_Donors6
OpenEye_HB_Acceptors16
Lipinski_HB_Donors6
Lipinski_HB_Acceptors25
Lipinski_Violations4
XLogP30
XLogP5.8
logP8.7333
PSA350.91
MR332.981
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-301.66513
PM7_Total_Energy_ev-16017.60276
PM7_Electronic_Energy_ev-263926.15671
PM7_Dipole_Debye18.8556
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.422
PM7_LUMO_Energy_ev-3.624
PM7_COSMO_Area_square_ang960.15
PM7_COSMO_Volue_cubic_ang1555.98
PM7_Electron_Affinity_ev3.624
PM7_Ionization_Energy_ev10.422
PM7_Energy_Gap_ev6.798
PM7_Global_Hardness_ev3.399
PM7_Global_Softness_ev0.29420417769932333
PM7_Chemical_Potential_ev-7.023
PM7_Electronigativity_ev7.023
PM7_Back_Donation_Energy_ev-0.84975
PM7_Electrophilicity_ev7.255447043248014
OPENEYE_Name(2~{R},4~{S})-1-[(2~{S})-2-[[2-[2-[2-[2-[2-[2-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-1-ium-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)c2nnc(o2)c3c[nH+]c4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESCOc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(c[nH]2)c1nnc(o1)c1ccccc1C(=O)NCCOCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C62H69F2N11O14S2/c1-38-54(90-37-69-38)40-12-10-39(11-13-40)31-67-57(79)49-30-44(76)35-75(49)61(80)55(62(2,3)4)70-53(77)36-88-27-26-87-25-24-86-23-22-85-21-20-84-19-18-65-56(78)45-8-6-7-9-46(45)58-71-72-60(89-58)50-33-66-52-17-14-41(34-74(50)52)42-28-48(59(83-5)68-32-42)73-91(81,82)51-16-15-43(63)29-47(51)64/h6-17,28-29,32-34,37,44,49,55,73,76H,18-27,30-31,35-36H2,1-5H3,(H,65,78)(H,67,79)(H,70,77)/p+1/fC62H70F2N11O14S2/h65-67,70H/q+1
InChI_3D1S/C62H70F2N11O14S2/c1-38-54(90-37-69-38)40-12-10-39(11-13-40)31-67-57(79)49-30-44(76)35-75(49)61(80)55(62(2,3)4)70-53(77)36-88-27-26-87-25-24-86-23-22-85-21-20-84-19-18-65-56(78)45-8-6-7-9-46(45)58-71-72-60(89-58)50-33-66-52-17-14-41(34-74(50)52)42-28-48(59(83-5)68-32-42)73-91(81,82)51-16-15-43(63)29-47(51)64/h6-17,28-29,32-34,37,44,49,55,66,73,76H,18-27,30-31,35-36H2,1-5H3,(H,65,78)(H,67,79)(H,70,77)/t44-,49+,55+/m0/s1
AuxInfo1/1/N:44,45,46,47,48,2,1,6,3,7,8,4,5,33,9,10,32,51,52,55,56,59,60,58,57,54,53,11,12,40,49,13,14,34,41,50,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,61,36,37,29,28,30,38,62,88,89,71,64,72,63,65,73,66,67,70,68,69,81,77,74,75,76,78,79,82,84,86,87,85,83,80,90,91/E:(2,3,4)(10,11)(12,13)(81,82)/F:m/E:m/CRV:91.6/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;;s51;;s53;;s55;;s57;;s59;s38;s45s46s47s61;d13s28;s14d31;d15s27;d29;d30s66;s25s31s34;s38s41s42;s21;s36s51;s37s49;s39s61;d36;d37;d38;d39;;;s29s30;s43;s28s48;s50s53;s52s55;s54s57;s56s59;s58s60;s22;s23;s15s26;s24s70d78d79;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s70;s71;s72;s73;s81;s64;/rC:1.4051,-6.0003,0;2.0713,-6.7462,0;1.7125,-5.0487,0;24.9921,-9.4225,0;23.266,-9.5982,0;3.0547,-6.5384,0;24.8903,-8.4225,0;23.1643,-8.5981,0;-5.1927,-5.7821,0;-4.3243,-5.2758,0;-.8654,-2.507,0;-4.3187,-7.281,0;-1.7373,-1.0069,0;3.2858,-.5036,0;23.9393,-12.5834,0;24.1794,-10.0053,0;2.696,-4.8409,0;-.8653,-1.507,0;3.3721,-5.5847,0;23.9759,-8.0052,0;-1.7285,-3.012,0;-5.1854,-6.7821,0;-3.4503,-6.7746,0;-3.4487,-5.7695,0;2.6938,-1.3184,0;24.2807,-11.0001,0;25.1466,-11.5004,0;-2.6005,-2.5119,0;3.0034,-3.8893,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;4.3505,-5.3779,0;24.5844,-5.4304,0;23.1467,-2.428,0;21.6514,-2.6071,0;25.4072,-3.6947,0;24.912,-2.1502,0;24.4073,-3.6894,0;25.7192,-2.7431,0;26.0608,-11.0951,0;22.5265,.5071,0;23.7116,-.2645,0;21.7548,-.678,0;-4.3325,-2.522,0;23.8747,-7.0103,0;20.673,-2.8138,0;5.9971,-5.9151,0;6.9755,-5.7083,0;18.7163,-3.2273,0;17.7379,-3.4341,0;8.9323,-5.2948,0;9.9107,-5.0881,0;15.7811,-3.8476,0;14.8027,-4.0543,0;11.8675,-4.6746,0;12.8459,-4.4678,0;22.94,-1.4496,0;22.7332,-.4712,0;-2.6093,-1.5068,0;2.6938,.311,0;24.9355,-12.4793,0;3.955,-3.5771,0;3.9547,-2.5756,0;1.736,-1.0071,0;24.0974,-2.7382,0;-1.721,-4.762,0;5.0187,-6.1218,0;23.7734,-6.0155,0;21.9616,-1.6564,0;4.6606,-4.4272,0;25.4966,-5.8401,0;22.4028,-3.0963,0;22.3197,-3.351,0;-2.0811,-6.1296,0;-3.0886,-4.4019,0;2.4123,-3.077,0;26.6008,-1.2313,0;-3.4636,-3.0169,0;19.6947,-3.0206,0;7.9539,-5.5016,0;16.7595,-3.6408,0;10.8891,-4.8813,0;13.8243,-4.2611,0;-6.0493,-7.2859,0;-2.5836,-7.2734,0;23.5331,-11.6647,0;-2.5849,-5.2657,0;.9159,-6.1037,0;1.9155,-7.2213,0;1.3779,-4.6772,0;25.4479,-9.6281,0;22.861,-9.8913,0;3.3878,-6.9113,0;25.2967,-8.1311,0;22.7076,-8.3946,0;-5.6271,-5.5346,0;-4.3279,-4.7758,0;-.4316,-2.7558,0;-4.3173,-7.7809,0;-1.7372,-.5069,0;3.7858,-.5036,0;23.6886,-13.016,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;25.8959,-3.8004,0;25.3527,-4.1917,0;24.5788,-1.7774,0;25.2482,-1.7801,0;23.918,-3.7927,0;26.1753,-2.948,0;26.2634,-11.5522,0;25.8581,-10.638,0;26.5179,-10.8925,0;22.0373,.4038,0;23.0157,.6105,0;22.4231,.9963,0;23.6082,.2247,0;23.815,-.7537,0;24.2008,-.1611,0;21.8582,-1.1672,0;21.6515,-.1888,0;21.2656,-.7814,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;24.3721,-6.9597,0;23.3772,-7.061,0;20.7764,-3.303,0;20.5697,-2.3246,0;6.1005,-6.4043,0;5.8938,-5.4259,0;6.8722,-5.2191,0;7.0789,-6.1975,0;18.6129,-2.7381,0;18.8196,-3.7165,0;17.8412,-3.9233,0;17.6345,-2.9449,0;9.0357,-5.784,0;8.8289,-4.8056,0;9.8073,-4.5989,0;10.0141,-5.5773,0;15.6777,-3.3584,0;15.8845,-4.3368,0;14.9061,-4.5435,0;14.6993,-3.5651,0;11.9709,-5.1638,0;11.7641,-4.1854,0;12.7425,-3.9786,0;12.9493,-4.957,0;23.4292,-1.3463,0;-1.2869,-5.0102,0;4.8637,-6.5972,0;23.3174,-5.8106,0;21.6275,-1.2844,0;27.1008,-1.2335,0;2.8483,.7865,0;
DuplicatesCHEMBL5185191_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p7.sdf