CompChem-Database: details for selected entry

CHEMBL5188469 (2530455)

FormulaC55H62N8O9S
MW1011.2
InChIKeyMQTNDHGJHWJSKL-UPCZZQHRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms73
Number_Rings8
Number_Bonds142
Rotat_Bonds27
Unbranched_Chain6
Chiral_Centers3
ONatoms17
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP5.11
logP7.9274
PSA256.71
MR284.438
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-264.16829
PM7_Total_Energy_ev-11917.45346
PM7_Electronic_Energy_ev-163388.07907
PM7_Dipole_Debye3.24792
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.072
PM7_LUMO_Energy_ev-1.189
PM7_COSMO_Area_square_ang902.58
PM7_COSMO_Volue_cubic_ang1231.19
PM7_Electron_Affinity_ev1.189
PM7_Ionization_Energy_ev9.072
PM7_Energy_Gap_ev7.883
PM7_Global_Hardness_ev3.9415
PM7_Global_Softness_ev0.2537105163009007
PM7_Chemical_Potential_ev-5.1305
PM7_Electronigativity_ev5.1305
PM7_Back_Donation_Energy_ev-0.985375
PM7_Electrophilicity_ev3.339087942407713
OPENEYE_Name~{N}-cyclopropyl-~{N}-[[4-[[4-[[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4~{H}-1,4-benzoxazine-7-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCNC(=O)c4ccc(cc4)NC(=O)c5ccc(cc5)CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C8CC8)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)C1CC1)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C55H62N8O9S/c1-33-48(73-32-58-33)36-13-9-34(10-14-36)28-57-52(69)44-27-42(64)30-63(44)54(71)49(55(2,3)4)61-46(65)8-6-5-7-25-56-50(67)37-17-20-40(21-18-37)59-51(68)38-15-11-35(12-16-38)29-62(41-22-23-41)53(70)39-19-24-43-45(26-39)72-31-47(66)60-43/h9-21,24,26,32,41-42,44,49,64H,5-8,22-23,25,27-31H2,1-4H3,(H,56,67)(H,57,69)(H,59,68)(H,60,66)(H,61,65)/f/h56-57,59-61H
InChI_3D1S/C55H62N8O9S/c1-33-48(73-32-58-33)36-13-9-34(10-14-36)28-57-52(69)44-27-42(64)30-63(44)54(71)49(55(2,3)4)61-46(65)8-6-5-7-25-56-50(67)37-17-20-40(21-18-37)59-51(68)38-15-11-35(12-16-38)29-62(41-22-23-41)53(70)39-19-24-43-45(26-39)72-31-47(66)60-43/h9-21,24,26,32,41-42,44,49,64H,5-8,22-23,25,27-31H2,1-4H3,(H,56,67)(H,57,69)(H,59,68)(H,60,66)(H,61,65)/t42-,44+,49-/m1/s1
AuxInfo1/1/N:43,44,45,46,51,50,52,49,8,9,10,11,1,2,3,4,6,7,5,13,14,36,37,12,53,15,38,47,48,39,35,16,27,21,22,17,19,18,20,24,41,42,23,40,25,34,28,26,54,30,29,32,31,33,55,60,61,56,59,57,62,63,58,72,70,64,66,65,68,67,69,71,73/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;s2;d3;s4;d5;d6;s7;;;s1d2;s3d4;s6d7;s5d15;s8d9;s10d11;s12;s13d14;s15d23;s17;d26;;s18;s19;s20;;;;s28;;s36;;;s32s38;s36s37;s38s39;s27;;;;s21;s22;s34;s49;s50;s51;s52;s33;s44s45s46s54;d16s27;s23s28;s33s39s40;s24s29;s30s53;s32s47;s34s54;s31s41s48;d28;d29;d30;d31;d32;d33;d34;s25s35;s42;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s57;s59;s60;s61;s62;s72;/rC:1.7886,6.5768,0;3.373,7.2838,0;-4.3494,3.498,0;-3.4863,5.0031,0;;-7.8313,6.493,0;-6.9682,7.9981,0;1.379,7.4948,0;2.9634,8.2017,0;-3.4774,2.998,0;-2.6143,4.5031,0;.8679,-.4977,0;-6.9593,5.993,0;-6.0962,7.4981,0;.8679,1.5135,0;3.3622,3.9522,0;2.7835,6.476,0;-4.3494,4.498,0;-7.8313,7.493,0;0,1.0056,0;1.9643,8.3119,0;-2.6054,3.498,0;1.7371,0,0;-6.0873,6.493,0;1.7358,1.0056,0;3.191,5.5627,0;4.1699,5.3586,0;3.4748,.0023,0;-5.2169,4.9955,0;-8.6988,7.9905,0;-.8675,1.5031,0;.1547,10.2421,0;-2.1503,12.6437,0;-3.5144,12.0057,0;3.4735,1.0079,0;.2978,4.3232,0;1.2832,4.1528,0;.393,12.148,0;-.5606,13.46,0;-.5583,11.8402,0;.6425,3.3825,0;.3916,13.1495,0;4.9114,6.0296,0;-3.6579,15.2374,0;-2.2908,14.8754,0;-4.0199,13.8703,0;1.5568,9.2251,0;-1.7379,3.0005,0;-4.379,11.5032,0;-5.2435,11.0007,0;-6.1081,10.4981,0;-6.9726,9.9956,0;-7.8372,9.493,0;-2.6528,13.5083,0;-3.1553,14.3728,0;4.2758,4.3628,0;2.6038,-.4989,0;-1.1503,12.6467,0;-5.2198,5.9955,0;-8.7017,8.9905,0;1.1494,10.1383,0;-3.5174,13.0057,0;-.8704,2.5031,0;4.3408,-.4978,0;-6.0814,4.493,0;-9.5634,7.488,0;-1.732,1.0005,0;-.4324,9.4326,0;-2.6477,11.7762,0;-2.6469,11.5083,0;2.6012,1.5123,0;.7558,14.8612,0;2.6889,4.6976,0;1.4956,6.1716,0;3.8702,7.2312,0;-4.782,3.2474,0;-3.4885,5.5031,0;-.4326,-.2506,0;-8.2639,6.2424,0;-6.9704,8.4981,0;.8815,7.5452,0;3.2582,8.6056,0;-3.4774,2.498,0;-2.1828,4.7556,0;.8677,-.9977,0;-6.9593,5.493,0;-5.6647,7.7506,0;.8679,2.0135,0;3.2595,3.4629,0;3.6445,1.4777,0;3.966,.9214,0;.2963,4.8232,0;-.1944,4.2351,0;1.7172,3.9045,0;1.4525,4.6233,0;.8903,12.2006,0;.4968,11.6589,0;-.9937,13.7098,0;-.3571,13.9167,0;-.9906,11.589,0;.9653,3.0007,0;.8889,13.0976,0;5.2469,5.6589,0;4.5759,6.4003,0;5.2821,6.3651,0;-4.0902,14.9861,0;-3.2256,15.4886,0;-3.9092,15.6697,0;-2.5421,15.3076,0;-2.0395,14.4431,0;-1.8585,15.1266,0;-3.7686,13.438,0;-4.2712,14.3026,0;-4.4522,13.619,0;1.1002,9.0214,0;2.0134,9.4288,0;-1.9866,2.5668,0;-1.4892,3.4343,0;-4.6302,11.9355,0;-4.1277,11.0709,0;-5.4948,11.4329,0;-4.9923,10.5684,0;-6.3594,10.9304,0;-5.8568,10.0658,0;-7.2239,10.4278,0;-6.7214,9.5633,0;-7.5859,9.0608,0;-8.0885,9.9253,0;-2.2205,13.7595,0;2.6038,-.9989,0;-4.7876,6.2468,0;-9.1355,9.2392,0;1.4429,10.5431,0;-3.9511,13.2545,0;1.2314,15.0156,0;
DuplicatesCHEMBL5188469
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188469.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188469.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188469.sdf