CHEMBL5199563_t0 (2542541) |
Formula | C28H22FN3O9S |
MW | 595.56 |
InChIKey | JKIOVGKKOCMXDM-SREBMQDQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 69 |
Rotat_Bonds | 11 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 12 |
HB_Donor | 1 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 4.17 |
logP | 5.174 |
PSA | 171.48 |
MR | 145.458 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -176.27192 |
PM7_Total_Energy_ev | -7588.67276 |
PM7_Electronic_Energy_ev | -68687.16652 |
PM7_Dipole_Debye | 11.4197 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.92 |
PM7_LUMO_Energy_ev | -1.458 |
PM7_COSMO_Area_square_ang | 519.35 |
PM7_COSMO_Volue_cubic_ang | 643.12 |
PM7_Electron_Affinity_ev | 1.458 |
PM7_Ionization_Energy_ev | 8.92 |
PM7_Energy_Gap_ev | 7.462 |
PM7_Global_Hardness_ev | 3.731 |
PM7_Global_Softness_ev | 0.2680246582685607 |
PM7_Chemical_Potential_ev | -5.189 |
PM7_Electronigativity_ev | 5.189 |
PM7_Back_Donation_Energy_ev | -0.93275 |
PM7_Electrophilicity_ev | 3.6083785848298042 |
OPENEYE_Name | 2-[7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]-~{N}-(4-fluorophenyl)acetamide |
SMILES | c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CC(=O)Nc5ccc(cc5)F |
Canonical_SMILES | O=C(Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O)Nc1ccc(cc1)F |
InChI | 1/C28H22FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15H,13-14,16H2,1H3,(H,30,33)/f/h30H |
InChI_3D | 1S/C28H23FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15,35H,13-14,16H2,1H3,(H,30,33) |
AuxInfo | 1/1/N:25,1,2,3,10,11,8,9,5,6,7,4,27,28,12,26,21,17,14,16,18,13,22,15,24,19,20,23,41,31,29,30,34,33,32,35,36,39,40,38,37,42/E:(3,4)(5,6)(7,8)(9,10)(36,37)/F:m/E:m/CRV:32.5,42.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4;s5d6;s12d13;s7d12;s8d9;d10s11;;s19;s13;d21;s22;;s21;s22s24;;s27;d19;d20;s14s24;s30;d23;d24;;;s29s30;s15s23;s16s27;s19s28;s17;s18s20d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-5.3838,1.4414,0;-4.6852,8.3416,0;-6.2671,7.629,0;-4.9779,.5268,0;-5.0981,9.2581,0;-6.68,8.5455,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.3829,1.2345,0;-4.8005,2.2537,0;-5.2718,7.5317,0;-3.7988,2.1515,0;-3.9775,.4233,0;-6.0975,9.3647,0;2.1751,-1.6195,0;;1.0015,0,0;-5.2107,3.1673,0;-4.624,3.9848,0;-3.6222,3.8825,0;-5.4454,5.8083,0;-6.2057,3.2674,0;-5.0347,4.8966,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;-4.8611,6.6199,0;2.2648,1.2595,0;-3.0376,4.6939,0;-6.4404,5.9085,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.2071,2.9628,0;-3.572,-.4907,0;-.5888,-.8082,0;-6.5083,10.2764,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-5.8812,1.4925,0;-4.1878,8.2907,0;-6.5587,7.2228,0;-5.2717,.1222,0;-4.8047,9.663,0;-7.1776,8.5941,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-2.8855,1.1829,0;-6.1557,3.7649,0;-6.2558,2.77,0;-6.7032,3.3175,0;-4.5788,5.1019,0;-5.4906,4.6912,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.3636,6.5698,0; |
Duplicates | CHEMBL5199563_t0;CHEMBL5199563_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.sdf |