CompChem-Database: details for selected entry

CHEMBL5186098_p0 (2527927)

FormulaC58H77FN6O10S
MW1069.34
InChIKeyWWAPWHGSIDEHCF-CYIQWMNQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms76
Number_Rings7
Number_Bonds159
Rotat_Bonds34
Unbranched_Chain19
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.78
logP8.8914
PSA220.17
MR296.677
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-370.95573
PM7_Total_Energy_ev-12874.82643
PM7_Electronic_Energy_ev-194258.44397
PM7_Dipole_Debye8.17845
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.66
PM7_LUMO_Energy_ev-1.167
PM7_COSMO_Area_square_ang945.43
PM7_COSMO_Volue_cubic_ang1349.31
PM7_Electron_Affinity_ev1.167
PM7_Ionization_Energy_ev8.66
PM7_Energy_Gap_ev7.493
PM7_Global_Hardness_ev3.7465
PM7_Global_Softness_ev0.2669157880688643
PM7_Chemical_Potential_ev-4.9135
PM7_Electronigativity_ev4.9135
PM7_Back_Donation_Energy_ev-0.936625
PM7_Electrophilicity_ev3.2220048378486585
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[3-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(cc(c1)OCCOCCOCCOCCOCCOCCNC(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOCCOCCOCCOCCOc1cccc(c1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI1/C58H77FN6O10S/c1-39(42-13-15-43(16-14-42)49-19-20-60-51-18-17-45(59)33-50(49)51)55(67)64-46-7-6-8-48(34-46)75-32-31-74-30-29-73-28-27-72-26-25-71-24-23-70-22-21-61-54(58(3,4)5)57(69)65-37-47(66)35-52(65)56(68)62-36-41-9-11-44(12-10-41)53-40(2)63-38-76-53/h6-12,17-20,33-34,38-39,42-43,47,52,54,61,66H,13-16,21-32,35-37H2,1-5H3,(H,62,68)(H,64,67)/f/h62,64H
InChI_3D1S/C58H77FN6O10S/c1-39(42-13-15-43(16-14-42)49-19-20-60-51-18-17-45(59)33-50(49)51)55(67)64-46-7-6-8-48(34-46)75-32-31-74-30-29-73-28-27-72-26-25-71-24-23-70-22-21-61-54(58(3,4)5)57(69)65-37-47(66)35-52(65)56(68)62-36-41-9-11-44(12-10-41)53-40(2)63-38-76-53/h6-12,17-20,33-34,38-39,42-43,47,52,54,61,66H,13-16,21-32,35-37H2,1-5H3,(H,62,68)(H,64,67)/t39-,42-,43+,47-,52+,54-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,1,7,8,4,5,2,3,30,31,28,29,9,6,10,13,44,45,48,49,52,53,55,54,51,50,47,46,11,12,32,43,33,14,57,24,18,36,34,16,22,20,37,21,17,15,19,35,23,56,27,25,26,58,75,59,64,63,60,62,61,68,67,65,66,70,72,74,73,71,69,76/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d1;s1;d6;;;;d10;;s11;s2d3;s10d15;s4d5;s6s15;s7d12;d8s12;s9d11;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;;s46;;s48;;s50;;s52;;s54;s26;s27s36s39;s40s41s42s56;s13d19;d14s24;s26s33s35;s20s27;s25s43;s44s56;d25;d26;d27;s37;s21s46;s45s48;s47s50;s49s52;s51s54;s53s55;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;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;s62;s63;s64;s68;/rC:7.8668,-4.8341,0;19.9473,-2.2396,0;19.2338,-3.8211,0;20.8635,-2.6529,0;20.1501,-4.2345,0;.8707,1.5185,0;6.8667,-4.8299,0;8.3632,-5.7081,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;6.8546,-6.565,0;3.4848,1.0014,0;16.6157,-2.2366,0;1.7371,0,0;19.137,-2.8257,0;2.6039,-.5053,0;20.9696,-3.6525,0;1.7414,1.0089,0;6.3581,-5.691,0;7.8596,-6.578,0;;18.2255,-2.4145,0;18.0254,-1.4347,0;23.6045,-3.8912,0;25.9967,-6.2061,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;25.5115,-3.6607,0;26.8195,-4.6198,0;2.5983,-1.5053,0;25.1997,-4.6108,0;3.8805,-3.0538,0;26.513,-3.6663,0;18.6995,-.696,0;3.8571,-5.8037,0;28.5841,-7.7244,0;28.2277,-6.3558,0;27.2155,-8.0807,0;21.8811,-4.0637,0;25.3531,-7.5676,0;24.3531,-7.5605,0;9.3535,-7.4546,0;10.3535,-7.4617,0;22.3532,-7.5464,0;21.3532,-7.5393,0;12.3534,-7.4758,0;13.3534,-7.4829,0;19.3532,-7.5252,0;18.3533,-7.5182,0;15.3533,-7.497,0;16.3533,-7.5041,0;26.8592,-6.7122,0;3.8656,-4.8037,0;27.7216,-7.2183,0;2.6125,1.5125,0;17.0301,-1.3247,0;26.0037,-5.2061,0;5.3582,-5.6825,0;22.7926,-4.475,0;26.3531,-7.5746,0;23.5049,-2.8961,0;25.1272,-6.6999,0;5.3729,-3.9505,0;28.2261,-3.3091,0;8.3535,-7.4476,0;23.3531,-7.5535,0;11.3534,-7.4688,0;20.3532,-7.5323,0;14.3534,-7.4899,0;17.3533,-7.5111,0;-.8653,-.5013,0;17.3583,-2.913,0;8.1192,-4.4025,0;19.8967,-1.7421,0;18.8274,-4.1124,0;21.2686,-2.3599,0;20.1984,-4.7321,0;.8707,2.0185,0;6.6198,-4.3952,0;8.8632,-5.7102,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;6.6002,-6.9955,0;3.9191,1.2491,0;16.126,-2.3374,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;25.5661,-3.1637,0;25.0228,-3.5549,0;27.0676,-5.0539,0;27.277,-4.4182,0;2.1066,-1.4148,0;24.9467,-5.0421,0;4.3725,-3.1428,0;26.4631,-3.1688,0;18.3301,-.359,0;19.0688,-1.033,0;19.0365,-.3267,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;28.3311,-8.1556,0;28.8372,-7.2931,0;29.0153,-7.9774,0;28.659,-6.6088,0;27.7965,-6.1027,0;28.4808,-5.9246,0;26.7843,-7.8277,0;27.6468,-8.3338,0;26.9625,-8.512,0;22.0867,-3.608,0;21.6755,-4.5195,0;25.3566,-7.0676,0;25.3496,-8.0676,0;24.3496,-8.0605,0;24.3566,-7.0605,0;9.35,-7.9546,0;9.357,-6.9547,0;10.357,-6.9617,0;10.3499,-7.9617,0;22.3567,-7.0464,0;22.3496,-8.0464,0;21.3497,-8.0393,0;21.3567,-7.0394,0;12.3499,-7.9758,0;12.3569,-6.9758,0;13.3569,-6.9829,0;13.3499,-7.9829,0;19.3568,-7.0252,0;19.3497,-8.0252,0;18.3497,-8.0182,0;18.3568,-7.0182,0;15.3498,-7.997,0;15.3569,-6.997,0;16.3568,-7.0041,0;16.3498,-8.004,0;27.1122,-6.2809,0;3.3656,-4.7994,0;5.1045,-6.1133,0;22.8425,-4.9725,0;26.6,-8.0094,0;28.3825,-2.8342,0;
DuplicatesCHEMBL5186098_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p0.sdf