CompChem-Database: details for selected entry

CHEMBL5186921_p7 (2528801)

FormulaC58H73ClFN10O8S
MW1124.79
InChIKeyVZEWWNCXKUBTMG-FGNKKDOCNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms152
Number_Heavy_Atoms79
Number_Rings8
Number_Bonds159
Rotat_Bonds31
Unbranched_Chain9
Chiral_Centers4
ONatoms18
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.67
logP10.1947
PSA246.92
MR316.438
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-128.24736
PM7_Total_Energy_ev-13236.30018
PM7_Electronic_Energy_ev-209575.93979
PM7_Dipole_Debye33.15761
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.752
PM7_LUMO_Energy_ev-3.729
PM7_COSMO_Area_square_ang868.38
PM7_COSMO_Volue_cubic_ang1387.25
PM7_Electron_Affinity_ev3.729
PM7_Ionization_Energy_ev10.752
PM7_Energy_Gap_ev7.023
PM7_Global_Hardness_ev3.5115
PM7_Global_Softness_ev0.28477858465043426
PM7_Chemical_Potential_ev-7.2405
PM7_Electronigativity_ev7.2405
PM7_Back_Donation_Energy_ev-0.877875
PM7_Electrophilicity_ev7.46473590346006
OPENEYE_Name(2~{S},4~{R})-~{N}-[(1~{S})-3-[[9-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-9-oxo-nonyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O
Canonical_SMILESCOc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI1/C58H72ClFN10O8S/c1-36(2)54(51-27-37(3)67-78-51)58(75)70-33-42(71)29-48(70)57(74)66-46(39-14-16-40(17-15-39)55-38(4)64-35-79-55)32-52(72)61-20-11-9-7-6-8-10-13-53(73)69-24-22-68(23-25-69)21-12-26-77-50-30-43-47(31-49(50)76-5)62-34-63-56(43)65-41-18-19-45(60)44(59)28-41/h14-19,27-28,30-31,34-36,42,46,48,54,71H,6-13,20-26,29,32-33H2,1-5H3,(H,61,72)(H,66,74)(H,62,63,65)/p+1/fC58H73ClFN10O8S/h61,65-66,68H/q+1
InChI_3D1S/C58H72ClFN10O8S/c1-36(2)54(51-27-37(3)67-78-51)58(75)70-33-42(71)29-48(70)57(74)66-46(39-14-16-40(17-15-39)55-38(4)64-35-79-55)32-52(72)61-20-11-9-7-6-8-10-13-53(73)69-24-22-68(23-25-69)21-12-26-77-50-30-43-47(31-49(50)76-5)62-34-63-56(43)65-41-18-19-45(60)44(59)28-41/h14-19,27-28,30-31,34-36,42,46,48,54,71H,6-13,20-26,29,32-33H2,1-5H3,(H,61,72)(H,66,74)(H,62,63,65)/p+1/t42-,46+,48+,54-/m1/s1
AuxInfo1/1/N:41,42,39,40,43,48,49,47,50,46,51,52,44,3,4,1,2,5,6,54,53,34,35,32,33,55,10,9,31,7,8,45,36,11,12,58,23,24,15,14,17,38,13,21,20,56,16,37,19,18,25,30,28,57,22,26,27,29,79,77,68,59,60,61,66,67,62,65,63,64,74,72,70,69,71,75,76,73,78/E:(1,2)(14,15)(16,17)(22,23)(24,25)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;s49;s50;;s52;s51;s52;s15s45;s25s29;s41s42s57;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s53;s17s26;s27s56;s30s54;d27;d28;d29;d30;s25s62;s38;s19s43;s18s55;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s66;s67;s68;s74;s65;/rC:-3.9191,-21.4398,0;-2.2868,-22.0276,0;-3.5786,-20.494,0;-1.9462,-21.0819,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;-6.2882,-12.3277,0;3.4735,1.0079,0;-3.662,-24.7614,0;1.7371,0,0;-3.2715,-22.2018,0;-2.5903,-20.3103,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;-3.6104,-23.1426,0;-5.5937,-11.6061,0;-4.5716,-23.4186,0;-5.8149,-13.2086,0;2.6038,-.4989,0;-3.1152,-17.3408,0;1.0844,-7.5506,0;-5.6807,-15.2197,0;-1.3197,-16.7821,0;-4.9984,-17.7193,0;-.5447,-6.9665,0;.7804,-5.8469,0;-1.1934,-6.1987,0;.1318,-5.0791,0;-6.3772,-16.8653,0;-4.7617,-16.7478,0;-5.9972,-17.792,0;-5.7701,-10.6218,0;-5.3606,-22.8043,0;-7.9167,-15.2445,0;-8.3788,-13.9079,0;-1.732,1.0005,0;.7456,-8.4915,0;-1.6586,-17.723,0;.4067,-9.4323,0;.0679,-10.3732,0;-.2709,-11.314,0;-.6098,-12.2549,0;-.9486,-13.1957,0;-1.2874,-14.1366,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-1.6263,-15.0774,0;-.8638,-1.5013,0;-1.9974,-18.6638,0;-6.5801,-14.7824,0;-7.4794,-14.3452,0;2.6012,1.5123,0;3.4748,.0023,0;-4.6035,-24.4195,0;-4.6917,-12.0415,0;.439,-6.7868,0;-5.6097,-16.2171,0;-.8583,-5.2513,0;2.6037,-1.4989,0;-2.9382,-18.325,0;-1.9651,-16.0183,0;-2.3514,-16.6954,0;2.0686,-7.3736,0;-4.8524,-14.6594,0;-.3355,-16.6051,0;-4.8294,-13.0366,0;-7.6773,-18.2818,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;-3.0457,-23.9683,0;4.3407,-4.5107,0;-4.4111,-21.529,0;-1.9646,-22.41,0;-3.9024,-20.1131,0;-1.4538,-20.9949,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;-6.7835,-12.2596,0;3.9064,1.258,0;-3.5234,-25.2418,0;-5.014,-18.2191,0;-4.5029,-17.7867,0;-.3712,-7.4354,0;-.9766,-7.2183,0;1.1009,-5.4631,0;1.2138,-6.0962,0;-1.5127,-6.5835,0;-1.6282,-5.9519,0;-.039,-4.6092,0;.5644,-4.8285,0;-6.6584,-16.4519,0;-6.8176,-17.102,0;-4.5431,-16.2981,0;-5.9086,-18.2841,0;-5.278,-10.5336,0;-6.2623,-10.7101,0;-5.8584,-10.1297,0;-5.6678,-23.1988,0;-5.0534,-22.4097,0;-5.7551,-22.4971,0;-7.467,-15.4631,0;-8.3663,-15.0259,0;-8.1353,-15.6942,0;-8.5974,-14.3576,0;-8.1602,-13.4583,0;-8.8285,-13.6893,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.216,-8.6609,0;.2751,-8.3221,0;-1.1881,-17.8924,0;-2.129,-17.5536,0;.8771,-9.6017,0;-.0637,-9.2629,0;.5383,-10.5426,0;-.4025,-10.2038,0;.1995,-11.4834,0;-.7414,-11.1446,0;-.1393,-12.4243,0;-1.0802,-12.0855,0;-.4782,-13.3651,0;-1.419,-13.0263,0;-.817,-14.306,0;-1.7579,-13.9671,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.1558,-15.2468,0;-2.0967,-14.908,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.527,-18.8332,0;-6.7987,-15.2321,0;-7.2608,-13.8955,0;2.1707,-1.7489,0;-3.3202,-18.6477,0;-2.4572,-16.1068,0;-7.7961,-18.7674,0;-1.3512,-5.1671,0;
DuplicatesCHEMBL5186921_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p7.sdf