CompChem-Database: details for selected entry

CHEMBL5196514_t1 (2539315)

FormulaC46H56FN7O9S
MW902.05
InChIKeyWZSKIFVTDBDMPM-WHWHYOJZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms64
Number_Rings6
Number_Bonds125
Rotat_Bonds26
Unbranched_Chain11
Chiral_Centers3
ONatoms16
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP3.78
logP4.0194
PSA248.47
MR244.325
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-307.56847
PM7_Total_Energy_ev-11008.02032
PM7_Electronic_Energy_ev-160262.88748
PM7_Dipole_Debye9.95991
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.914
PM7_LUMO_Energy_ev-0.866
PM7_COSMO_Area_square_ang658.94
PM7_COSMO_Volue_cubic_ang1094.31
PM7_Electron_Affinity_ev0.866
PM7_Ionization_Energy_ev7.914
PM7_Energy_Gap_ev7.048
PM7_Global_Hardness_ev3.524
PM7_Global_Softness_ev0.28376844494892167
PM7_Chemical_Potential_ev-4.39
PM7_Electronigativity_ev4.39
PM7_Back_Donation_Energy_ev-0.881
PM7_Electrophilicity_ev2.734406923950057
OPENEYE_Name(5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[2-[2-[2-[2-[[(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]-2-oxo-ethoxy]ethoxy]ethoxy]ethyl]-4-methyl-2-methylene-pyrrole-3-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c4c(c(=Cc5c6cc(ccc6[nH]c5O)F)[nH]c4=C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51-52,55,57H,2,13-18,20,22-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/f/h48-49,53H
InChI_3D1S/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51-52,55,57H,2,13-18,20,22-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/b36-21+/t32-,37+,41-/m1/s1
AuxInfo1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,39,40,43,44,42,41,7,27,22,37,28,38,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,63,51,52,47,48,49,53,50,59,58,54,56,55,57,61,62,60,64/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;d11;s5d10;s6d7;s9;s13;d16;s11;s10;d20;w17s20;s11;;;;;;s24s27;s27s28;s13;s18;d19;;;;s12;s26;;s39;;s41;;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s39;s24s37;s26s45;s21;d23;d24;d25;d26;s30;s38s41;s40s43;s42s44;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s54;s59;/rC:-5.8204,-18.519,0;-5.4561,-16.8226,0;-4.8376,-18.73,0;-4.4733,-17.0337,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-8.5036,-16.5442,0;-6.1247,-17.5664,0;1.736,-.0012,0;1.404,-4.7591,0;-4.1591,-17.9884,0;2.2707,-4.2572,0;1.736,1.0058,0;;-7.1024,-17.3564,0;2.0635,-3.2773,0;-7.8449,-18.0263,0;.6618,-4.0891,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;1.2995,-5.7537,0;-1.8966,-19.36,0;.6692,-18.759,0;.9592,-17.2812,0;-1.2318,-20.5197,0;.3901,-20.524,0;-.9189,-19.57,0;-.4225,-21.1096,0;3.1843,-4.6638,0;-7.7408,-19.0208,0;-1.0493,-4.456,0;3.6528,-19.0725,0;2.5538,-19.9625,0;2.7628,-17.9735,0;-3.1814,-18.1984,0;1.0637,-16.2867,0;2.0041,-7.336,0;1.8996,-8.3305,0;1.2727,-14.2976,0;1.3771,-13.3031,0;1.6906,-10.3195,0;1.5861,-11.3141,0;1.6638,-18.8635,0;2.6583,-18.968,0;-8.7113,-17.5241,0;1.0643,-3.1733,0;2.6938,1.3169,0;.0815,-19.568,0;2.1086,-6.3414,0;-2.2037,-18.4083,0;1.7682,-17.869,0;4.2858,.5024,0;.386,-6.1604,0;-2.5673,-20.1018,0;.2625,-17.8455,0;.0457,-17.688,0;.7445,-22.4137,0;1.1682,-15.2922,0;1.7951,-9.325,0;1.4816,-12.3086,0;-.8653,-.5013,0;-7.5045,-16.4406,0;-6.1563,-18.8894,0;-5.6103,-16.347,0;-4.6855,-19.2063,0;-4.1391,-16.6618,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-8.838,-16.1725,0;3.7236,-2.0809,0;-1.4828,-20.9521,0;-1.6879,-20.3149,0;.8474,-20.3218,0;.6387,-20.9579,0;-.8666,-19.0727,0;-.7579,-21.4804,0;2.981,-5.1206,0;3.3876,-4.207,0;3.6411,-4.8671,0;-8.238,-19.0729,0;-7.2435,-18.9687,0;-7.6887,-19.5181,0;-1.203,-4.9318,0;-1.3846,-4.085,0;3.705,-18.5752,0;3.6006,-19.5697,0;4.1501,-19.1247,0;3.0511,-20.0147,0;2.0565,-19.9103,0;2.5015,-20.4598,0;2.2655,-17.9212,0;3.26,-18.0257,0;2.815,-17.4762,0;-3.2863,-18.6873,0;-3.0764,-17.7095,0;.5664,-16.2344,0;1.5609,-16.3389,0;1.5068,-7.2837,0;2.5013,-7.3882,0;2.3969,-8.3827,0;1.4023,-8.2782,0;1.7699,-14.3499,0;.7754,-14.2454,0;.8799,-13.2509,0;1.8744,-13.3554,0;1.1933,-10.2673,0;2.1879,-10.3718,0;2.0834,-11.3663,0;1.0889,-11.2618,0;1.6115,-19.3608,0;.813,-2.741,0;2.8483,1.7924,0;2.5653,-6.138,0;-1.8683,-18.0375,0;2.225,-17.6656,0;4.5358,.9354,0;.5885,-22.8888,0;
DuplicatesCHEMBL5196514_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t1.sdf