CompChem-Database: details for selected entry

CHEMBL5186921_p0 (2528800)

FormulaC58H72ClFN10O8S
MW1123.78
InChIKeyVZEWWNCXKUBTMG-SWGNTEOONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms79
Number_Rings8
Number_Bonds158
Rotat_Bonds31
Unbranched_Chain9
Chiral_Centers4
ONatoms18
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.67
logP9.9805
PSA245.72
MR315.475
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-243.82248
PM7_Total_Energy_ev-13228.4752
PM7_Electronic_Energy_ev-195777.34184
PM7_Dipole_Debye9.04719
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.724
PM7_LUMO_Energy_ev-1.286
PM7_COSMO_Area_square_ang933.13
PM7_COSMO_Volue_cubic_ang1385.41
PM7_Electron_Affinity_ev1.286
PM7_Ionization_Energy_ev8.724
PM7_Energy_Gap_ev7.438
PM7_Global_Hardness_ev3.719
PM7_Global_Softness_ev0.26888948642108096
PM7_Chemical_Potential_ev-5.005
PM7_Electronigativity_ev5.005
PM7_Back_Donation_Energy_ev-0.92975
PM7_Electrophilicity_ev3.367844178542619
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-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)N3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O
Canonical_SMILESCOc1cc2ncnc(c2cc1OCCCN1CCN(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)/f/h61,65-66H
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)/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:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.9415,-14.8729,0;11.0762,-16.3767,0;11.0703,-14.3716,0;10.205,-15.8754,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;8.1702,-7.3423,0;3.4735,1.0079,0;13.8928,-17.5733,0;1.7371,0,0;11.9401,-15.8729,0;10.1976,-14.8703,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;12.8069,-16.3717,0;7.1738,-7.2407,0;13.7186,-15.9608,0;8.3786,-8.3202,0;2.6038,-.4989,0;8.6782,-12.2655,0;-.855,-7.5115,0;8.8902,-9.6387,0;6.9472,-13,0;9.9856,-11.9869,0;.0102,-6.0126,0;-1.7246,-6.0151,0;.0087,-5.0075,0;-1.7261,-5.01,0;10.4854,-10.4439,0;9.177,-11.3987,0;10.7946,-11.3966,0;6.6721,-6.3757,0;13.9234,-14.982,0;10.6121,-8.2121,0;10.1005,-6.8937,0;-1.732,1.0005,0;.0117,-8.0102,0;7.814,-13.4988,0;.8785,-8.5089,0;1.7452,-9.0077,0;2.612,-9.5064,0;3.4788,-10.0051,0;4.3455,-10.5038,0;5.2123,-11.0026,0;-.8624,-2.5013,0;-.8609,-3.5013,0;6.079,-11.5013,0;-.8638,-1.5013,0;8.6808,-13.9975,0;9.2936,-8.7237,0;9.6971,-7.8087,0;2.6012,1.5123,0;3.4748,.0023,0;14.39,-16.7038,0;6.7671,-8.156,0;-.8565,-6.5115,0;9.4808,-10.4456,0;-.8594,-4.5013,0;2.6037,-1.4989,0;9.1795,-13.1307,0;6.9458,-12,0;7.6782,-12.2669,0;-1.7203,-8.0127,0;7.896,-9.7468,0;6.082,-13.5013,0;7.5156,-8.8262,0;12.393,-10.684,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;12.9099,-17.3666,0;6.0805,-1.4978,0;12.3746,-14.6229,0;11.0777,-16.8767,0;11.071,-13.8716,0;9.7731,-16.1273,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;8.504,-6.9701,0;3.9064,1.258,0;14.0976,-18.0294,0;10.3206,-12.3581,0;9.6511,-12.3586,0;.181,-6.4825,0;.5025,-5.9255,0;-2.2172,-5.9295,0;-1.8941,-6.4855,0;.5011,-5.0945,0;.1808,-4.5381,0;-1.8996,-4.5411,0;-2.2182,-5.0985,0;10.4327,-9.9467,0;10.9745,-10.3398,0;8.7195,-11.1969,0;11.0451,-11.8293,0;7.1046,-6.1249,0;6.4213,-5.9432,0;6.2396,-6.6266,0;14.4128,-15.0844,0;13.434,-14.8796,0;14.0258,-14.4926,0;10.4103,-8.6696,0;10.8138,-7.7546,0;11.0696,-8.4139,0;10.558,-7.0954,0;9.643,-6.692,0;10.3022,-6.4362,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2376,-8.4436,0;.2611,-7.5768,0;7.5646,-13.9322,0;8.0634,-13.0654,0;.6291,-8.9423,0;1.1278,-8.0755,0;1.4959,-9.441,0;1.9946,-8.5743,0;2.3626,-9.9398,0;2.8614,-9.073,0;3.2294,-10.4385,0;3.7281,-9.5717,0;4.0961,-10.9372,0;4.5949,-10.0705,0;4.9629,-11.436,0;5.4616,-10.5692,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;5.8297,-11.9347,0;6.3284,-11.0679,0;-1.3638,-1.502,0;-.3638,-1.5005,0;8.4314,-14.4309,0;9.7511,-8.9254,0;9.2396,-7.607,0;2.1707,-1.7489,0;9.6795,-13.13,0;7.3784,-11.7494,0;12.7976,-10.9777,0;
DuplicatesCHEMBL5186921_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186921_p0.sdf