CompChem-Database: details for selected entry

CHEMBL5196203_p0 (2538957)

FormulaC59H74ClFN10O8S
MW1137.81
InChIKeyVALYMTQFIVLATQ-RXAOYGTJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms80
Number_Rings8
Number_Bonds161
Rotat_Bonds32
Unbranched_Chain10
Chiral_Centers4
ONatoms18
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP7.17
logP10.3706
PSA245.72
MR320.282
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-251.18238
PM7_Total_Energy_ev-13378.50357
PM7_Electronic_Energy_ev-195263.86085
PM7_Dipole_Debye10.88688
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.795
PM7_LUMO_Energy_ev-1.348
PM7_COSMO_Area_square_ang951.04
PM7_COSMO_Volue_cubic_ang1408.36
PM7_Electron_Affinity_ev1.348
PM7_Ionization_Energy_ev8.795
PM7_Energy_Gap_ev7.447
PM7_Global_Hardness_ev3.7235
PM7_Global_Softness_ev0.26856452262656105
PM7_Chemical_Potential_ev-5.0715
PM7_Electronigativity_ev5.0715
PM7_Back_Donation_Energy_ev-0.930875
PM7_Electrophilicity_ev3.4537548341614075
OPENEYE_Name(2~{S},4~{R})-~{N}-[(1~{S})-3-[[10-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-10-oxo-decyl]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)NCCCCCCCCCC(=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)CCCCCCCCCNC(=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/C59H74ClFN10O8S/c1-37(2)55(52-28-38(3)68-79-52)59(76)71-34-43(72)30-49(71)58(75)67-47(40-15-17-41(18-16-40)56-39(4)65-36-80-56)33-53(73)62-21-12-10-8-6-7-9-11-14-54(74)70-25-23-69(24-26-70)22-13-27-78-51-31-44-48(32-50(51)77-5)63-35-64-57(44)66-42-19-20-46(61)45(60)29-42/h15-20,28-29,31-32,35-37,43,47,49,55,72H,6-14,21-27,30,33-34H2,1-5H3,(H,62,73)(H,67,75)(H,63,64,66)/f/h62,66-67H
InChI_3D1S/C59H74ClFN10O8S/c1-37(2)55(52-28-38(3)68-79-52)59(76)71-34-43(72)30-49(71)58(75)67-47(40-15-17-41(18-16-40)56-39(4)65-36-80-56)33-53(73)62-21-12-10-8-6-7-9-11-14-54(74)70-25-23-69(24-26-70)22-13-27-78-51-31-44-48(32-50(51)77-5)63-35-64-57(44)66-42-19-20-46(61)45(60)29-42/h15-20,28-29,31-32,35-37,43,47,49,55,72H,6-14,21-27,30,33-34H2,1-5H3,(H,62,73)(H,67,75)(H,63,64,66)/t43-,47+,49+,55-/m1/s1
AuxInfo1/1/N:41,42,39,40,43,49,48,50,47,51,46,52,53,44,3,4,1,2,5,6,55,54,34,35,32,33,56,10,9,31,7,8,45,36,11,12,59,23,24,15,14,17,38,13,21,20,57,16,37,19,18,25,30,28,58,22,26,27,29,80,78,69,60,61,62,67,68,63,66,64,65,75,73,71,70,72,76,77,74,79/E:(1,2)(15,16)(17,18)(23,24)(25,26)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;;s53;s52;s53;s15s45;s25s29;s41s42s58;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s54;s17s26;s27s57;s30s55;d27;d28;d29;d30;s25s63;s38;s19s43;s18s56;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;s56;s57;s58;s59;s67;s68;s69;s75;/rC:13.6721,-13.8704,0;12.8068,-15.3742,0;12.8009,-13.369,0;11.9356,-14.8729,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;10.2748,-5.6897,0;3.4735,1.0079,0;15.6234,-16.5707,0;1.7371,0,0;13.6707,-14.8704,0;11.9282,-13.8678,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;14.5374,-15.3691,0;9.2785,-5.5881,0;15.4492,-14.9583,0;10.4832,-6.6676,0;2.6038,-.4989,0;10.4088,-11.2629,0;-.855,-7.5115,0;10.9948,-7.9861,0;8.6778,-11.9975,0;12.0902,-10.3343,0;.0102,-6.0126,0;-1.7246,-6.0151,0;.0087,-5.0075,0;-1.7261,-5.01,0;12.5901,-8.7913,0;11.2816,-9.7461,0;12.8992,-9.744,0;8.7767,-4.7231,0;15.654,-13.9795,0;12.7167,-6.5595,0;12.2051,-5.2411,0;-1.732,1.0005,0;.0117,-8.0102,0;9.5446,-12.4962,0;.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;6.079,-11.5013,0;-.8624,-2.5013,0;-.8609,-3.5013,0;6.9458,-12,0;-.8638,-1.5013,0;10.4113,-12.995,0;11.3982,-7.0711,0;11.8017,-6.1561,0;2.6012,1.5123,0;3.4748,.0023,0;16.1206,-15.7012,0;8.8718,-6.5034,0;-.8565,-6.5115,0;11.5855,-8.793,0;-.8594,-4.5013,0;2.6037,-1.4989,0;10.9101,-12.1282,0;7.8125,-12.4988,0;9.4088,-11.2644,0;-1.7203,-8.0127,0;10.0006,-8.0942,0;8.6764,-10.9975,0;9.6202,-7.1736,0;14.4976,-9.0314,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;14.6404,-16.3641,0;6.0805,-1.4978,0;14.1051,-13.6204,0;12.8083,-15.8742,0;12.8016,-12.869,0;11.5037,-15.1248,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;10.6087,-5.3175,0;3.9064,1.258,0;15.8282,-17.0268,0;12.4252,-10.7055,0;11.7558,-10.706,0;.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;12.5373,-8.2941,0;13.0791,-8.6872,0;10.8241,-9.5443,0;13.1498,-10.1767,0;8.3442,-4.974,0;9.2093,-4.4723,0;8.5259,-4.2906,0;16.1434,-14.0819,0;15.1646,-13.8771,0;15.7564,-13.4901,0;12.515,-7.017,0;12.9184,-6.102,0;13.1742,-6.7613,0;12.6626,-5.4428,0;11.7476,-5.0394,0;12.4069,-4.7836,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2376,-8.4436,0;.2611,-7.5768,0;9.2952,-12.9296,0;9.7939,-12.0629,0;1.1278,-8.0755,0;.6291,-8.9423,0;1.9946,-8.5743,0;1.4959,-9.441,0;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;5.8297,-11.9347,0;6.3284,-11.0679,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;7.1951,-11.5667,0;6.6964,-12.4334,0;-1.3638,-1.502,0;-.3638,-1.5005,0;10.162,-13.4284,0;11.8557,-7.2728,0;11.3442,-5.9544,0;2.1707,-1.7489,0;11.4101,-12.1275,0;7.8133,-12.9988,0;14.9023,-9.3251,0;
DuplicatesCHEMBL5196203_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p0.sdf