CompChem-Database: details for selected entry

CHEMBL5199458_p0 (2542421)

FormulaC50H69F3N8O10S
MW1031.2
InChIKeyQONCFSQPRCINOK-IXZJHIADNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms72
Number_Rings5
Number_Bonds145
Rotat_Bonds35
Unbranched_Chain15
Chiral_Centers4
ONatoms18
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors13
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP5.38
logP6.7839
PSA248.05
MR266.734
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.92665
PM7_Total_Energy_ev-13087.68085
PM7_Electronic_Energy_ev-181430.16168
PM7_Dipole_Debye8.32555
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.644
PM7_LUMO_Energy_ev-1.572
PM7_COSMO_Area_square_ang842.55
PM7_COSMO_Volue_cubic_ang1282.77
PM7_Electron_Affinity_ev1.572
PM7_Ionization_Energy_ev8.644
PM7_Energy_Gap_ev7.072
PM7_Global_Hardness_ev3.536
PM7_Global_Softness_ev0.2828054298642534
PM7_Chemical_Potential_ev-5.108
PM7_Electronigativity_ev5.108
PM7_Back_Donation_Energy_ev-0.884
PM7_Electrophilicity_ev3.6894321266968326
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[propyl-[(2~{R})-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]butoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2nc(on2)C(F)(F)F)C(=O)NC(C)CN(CCC)CCCCOCCOCCOCCOCC(=O)NC(C(=O)N3CC(CC3C(=O)NCc4ccc(cc4)c5c(ncs5)C)O)C(C)(C)C
Canonical_SMILESCCCN(C[C@H](NC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F)C)CCCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C50H69F3N8O10S/c1-7-18-60(29-33(2)56-45(64)38-16-14-37(15-17-38)44-58-48(71-59-44)50(51,52)53)19-8-9-20-67-21-22-68-23-24-69-25-26-70-31-41(63)57-43(49(4,5)6)47(66)61-30-39(62)27-40(61)46(65)54-28-35-10-12-36(13-11-35)42-34(3)55-32-72-42/h10-17,32-33,39-40,43,62H,7-9,18-31H2,1-6H3,(H,54,65)(H,56,64)(H,57,63)/f/h54,56-57H
InChI_3D1S/C50H69F3N8O10S/c1-7-18-60(29-33(2)56-45(64)38-16-14-37(15-17-38)44-58-48(71-59-44)50(51,52)53)19-8-9-20-67-21-22-68-23-24-69-25-26-70-31-41(63)57-43(49(4,5)6)47(66)61-30-39(62)27-40(61)46(65)54-28-35-10-12-36(13-11-35)42-34(3)55-32-72-42/h10-17,32-33,39-40,43,62H,7-9,18-31H2,1-6H3,(H,54,65)(H,56,64)(H,57,63)/t33-,39-,40+,43-/m1/s1
AuxInfo1/1/N:27,28,26,29,30,31,34,35,36,7,8,3,4,1,2,5,6,37,38,40,43,44,46,45,42,41,22,32,39,23,33,9,48,15,13,10,11,12,25,24,21,14,47,16,18,19,20,17,50,49,69,70,71,56,51,55,57,52,53,58,54,64,62,59,60,61,66,68,67,65,63,72/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)(51,52,53)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;s5d6;s7d8;s10;d14;s11;;s12;;;;;;s19s22;s22s23;s15;;;;;;s13;s21;s27;;s35;s34;s35;;s36;;s41;;s43;;s45;s20;s28s39;s17;s29s30s31s47;d9s15;s16d17;d16;s20s23s24;s18s48;s19s32;s21s47;s37s38s39;d18;d19;d20;d21;s17s53;s25;s33s41;s40s43;s42s45;s44s46;s49;s49;s49;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s55;s56;s57;s64;/rC:-1.6772,-12.0783,0;-3.3259,-12.6186,0;-1.9986,.589,0;-1.4631,2.2392,0;-1.9902,-11.1231,0;-3.6389,-11.6634,0;-2.9548,.8992,0;-2.4193,2.5495,0;1.3131,.9519,0;-1.2577,1.2606,0;-2.3466,-12.8212,0;-2.9727,-10.9108,0;-3.1699,1.8811,0;-.3065,.9519,0;;-2.0352,-13.7715,0;-2.0319,-15.3891,0;-3.2841,-9.9605,0;-5.8152,1.8289,0;-9.1423,1.7244,0;-9.5816,.2839,0;-7.0715,3.2819,0;-8.6845,3.4518,0;-7.4797,2.3691,0;-7.8164,3.9513,0;-.5889,-.8082,0;1.2068,-9.6444,0;-3.8785,-8.5768,0;-12.0783,2.3408,0;-10.8942,3.114,0;-11.3051,1.1567,0;-4.1211,2.1897,0;-9.7871,-.6947,0;.462,-8.9771,0;-.6168,-5.6852,0;-1.5954,-5.4798,0;-.2828,-8.3098,0;-.8222,-6.6639,0;-1.9779,-7.954,0;-2.5741,-5.2743,0;-10.198,-2.6521,0;-10.4034,-3.6307,0;-4.5314,-4.8634,0;-5.5101,-4.658,0;-8.4461,-4.0416,0;-7.4674,-4.2471,0;-10.121,1.9299,0;-2.9282,-8.2654,0;-2.3401,-16.3405,0;-11.0997,2.1353,0;1.0014,0,0;-2.6228,-14.5825,0;-1.0815,-14.0774,0;-8.4751,2.4692,0;-2.6168,-9.2157,0;-5.0723,2.4984,0;-10.3265,.9512,0;-1.0277,-7.6426,0;-4.2627,-9.755,0;-5.6069,.8509,0;-8.8309,.7741,0;-8.6314,.5953,0;-1.0798,-15.082,0;-8.8442,5.3677,0;-9.9925,-1.6734,0;-3.5528,-5.0689,0;-9.4248,-3.8362,0;-6.4888,-4.4525,0;-3.2914,-16.0323,0;-1.3887,-16.6486,0;-2.6482,-17.2918,0;.5007,1.5426,0;-1.188,-12.1817,0;-3.659,-12.9915,0;-1.8938,.1001,0;-1.0912,2.5734,0;-1.6555,-10.7517,0;-4.1286,-11.5621,0;-3.3252,.5634,0;-2.522,3.0388,0;1.7888,1.1058,0;-6.7777,3.6864,0;-6.6387,3.0316,0;-9.1601,3.2973,0;-8.8876,3.9087,0;-7.5825,1.8798,0;-7.4449,4.2859,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;.8732,-10.0168,0;1.5404,-9.272,0;1.5792,-9.978,0;-4.0342,-8.1017,0;-3.7228,-9.0519,0;-4.3536,-8.7325,0;-12.1811,1.8514,0;-11.9756,2.8301,0;-12.5677,2.4435,0;-11.3836,3.2167,0;-10.4049,3.0113,0;-10.7915,3.6033,0;-10.8158,1.0539,0;-11.7945,1.2594,0;-11.4078,.6673,0;-3.9668,2.6653,0;-4.2754,1.7141,0;-9.2977,-.7975,0;-10.2764,-.592,0;.7956,-8.6047,0;.1283,-9.3495,0;-.1274,-5.788,0;-.514,-5.1959,0;-1.4927,-4.9905,0;-1.6982,-5.9691,0;.0508,-7.9374,0;-.6165,-8.6823,0;-1.3116,-6.5612,0;-.3329,-6.7666,0;-1.8222,-8.4291,0;-2.1337,-7.4789,0;-2.4714,-4.785,0;-2.6768,-5.7637,0;-9.7087,-2.7548,0;-10.6873,-2.5493,0;-10.5062,-4.1201,0;-10.8928,-3.528,0;-4.6342,-5.3528,0;-4.4287,-4.3741,0;-5.4074,-4.1687,0;-5.6128,-5.1473,0;-8.3434,-3.5523,0;-8.5488,-4.531,0;-7.5702,-4.7364,0;-7.3647,-3.7578,0;-10.0183,2.4192,0;-3.0839,-7.7903,0;-2.1275,-9.3184,0;-5.1764,2.9874,0;-10.8016,.7955,0;-8.6405,5.8244,0;
DuplicatesCHEMBL5199458_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p0.sdf