CompChem-Database: details for selected entry

CHEMBL5195095_t1 (2537769)

FormulaC65H118N2O20P2
MW1309.6
InChIKeyYYNJEKZDHISMMH-VIJNOOQLNA-J
Entry_Date2023-09-01
Net_Charge-4
Number_Atoms211
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds212
Rotat_Bonds65
Unbranched_Chain17
Chiral_Centers11
ONatoms22
HB_Donor8
HB_Acceptor11
OpenEye_HB_Donors4
OpenEye_HB_Acceptors16
Lipinski_HB_Donors4
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP12.36
logP14.0122
PSA333.48
MR350.069
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1063.48245
PM7_Total_Energy_ev-16211.95497
PM7_Electronic_Energy_ev-296809.47954
PM7_Dipole_Debye57.39128
PM7_Point_GroupC1
PM7_HOMO_Energy_ev1.798
PM7_LUMO_Energy_ev6.582
PM7_COSMO_Area_square_ang1002.67
PM7_COSMO_Volue_cubic_ang1790.21
PM7_Electron_Affinity_ev-6.582
PM7_Ionization_Energy_ev-1.798
PM7_Energy_Gap_ev4.784
PM7_Global_Hardness_ev2.392
PM7_Global_Softness_ev0.4180602006688963
PM7_Chemical_Potential_ev4.19
PM7_Electronigativity_ev-4.19
PM7_Back_Donation_Energy_ev-0.598
PM7_Electrophilicity_ev3.6697533444816055
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{S})-5-hydroxy-3-[[(~{Z})-3-hydroxytetradec-2-enoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-[(3~{R})-3-methoxydecanoyl]oxy-6-(methoxymethyl)-3-[[(~{E})-octadec-11-enoyl]amino]-5-phosphonatooxy-tetrahydropyran-2-yl]oxymethyl]-4-nonoxy-tetrahydropyran-2-yl] phosphate
SMILESC(=CCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)([O-])[O-])NC(=O)C=C(CCCCCCCCCCC)O)OCCCCCCCCC)O)COC)OP(=O)([O-])[O-])OC(=O)CC(CCCCCCC)OC)CCCCCC
Canonical_SMILESCCCCCCCCCO[C@H]1[C@H](O)[C@H](CO[C@@H]2O[C@H](COC)[C@H]([C@@H]([C@H]2NC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)C[C@@H](CCCCCCC)OC)OP(=O)(O)O)O[C@H]([C@@H]1NC(=O)/C=C(/CCCCCCCCCCC)O)OP(=O)(O)O
InChI1/C65H122N2O20P2/c1-7-11-15-19-22-24-25-26-27-28-29-31-33-37-41-45-55(69)66-59-63(85-57(71)48-52(80-6)44-40-35-18-14-10-4)61(86-88(73,74)75)54(49-79-5)84-64(59)82-50-53-60(72)62(81-46-42-38-34-21-17-13-9-3)58(65(83-53)87-89(76,77)78)67-56(70)47-51(68)43-39-36-32-30-23-20-16-12-8-2/h24-25,47,52-54,58-65,68,72H,7-23,26-46,48-50H2,1-6H3,(H,66,69)(H,67,70)(H2,73,74,75)(H2,76,77,78)/p-4/fC65H118N2O20P2/h66-67H/q-4
InChI_3D1S/C65H122N2O20P2/c1-7-11-15-19-22-24-25-26-27-28-29-31-33-37-41-45-55(69)66-59-63(85-57(71)48-52(80-6)44-40-35-18-14-10-4)61(86-88(73,74)75)54(49-79-5)84-64(59)82-50-53-60(72)62(81-46-42-38-34-21-17-13-9-3)58(65(83-53)87-89(76,77)78)67-56(70)47-51(68)43-39-36-32-30-23-20-16-12-8-2/h24-25,47,52-54,58-65,68,72H,7-23,26-46,48-50H2,1-6H3,(H,66,69)(H,67,70)(H2,73,74,75)(H2,76,77,78)/b25-24+,51-47-/t52-,53+,54-,58-,59-,60-,61-,62-,63-,64-,65+/m1/s1
AuxInfo1/1/N:17,18,19,20,21,22,31,32,33,34,39,40,41,42,43,47,48,49,35,53,54,23,57,1,2,24,36,44,50,56,55,51,52,58,59,45,46,60,37,61,38,62,26,63,27,64,25,28,30,29,3,65,13,14,5,4,6,8,7,11,12,10,9,15,16,67,66,68,70,69,71,76,72,77,78,73,79,80,86,87,82,84,74,75,81,83,85,88,89/E:(73,74,75)(76,77,78)/F:m/E:m/rA:207cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOO-O-O-O-OOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s7;s8;s10;s9;s11;s12;s7;s8;;;;;;;s1;s2;w3s4;s3;s5;s6;s13;s14;s17;s18;s19;s20;s23;s24;s26;s27;s31;s32;s33;s34;s35s39;s36;s37;s38;s40;s41;s42;s44;s45;s46;s47;s48;s50s52;s51;s53s56;s54;s49;s58;s59;s60;s61;s62;s28s63;s4s8;s5s7;s3;d4;d5;d6;;;s13s16;s14s15;s11;;;;;s6s9;s10s64;s12;s15s29;s16;s21s30;s22s65;d72s77s78s83;d73s79s80s85;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s68;s76;/rC:-5.2051,-11.492,0;-4.2206,-11.3164,0;-10.2874,-1.4557,0;-8.6621,-2.0545,0;-.8186,-1.9129,0;1.627,-.594,0;-.8675,.4975,0;-6.5918,-.819,0;;-6.9293,.1224,0;-6.2872,.8891,0;.8675,.4975,0;-5.2976,.7126,0;.8675,1.5027,0;-.8675,1.5027,0;-5.6022,-.9955,0;-10.247,-10.7313,0;-21.1276,-3.3236,0;-13.831,8.3643,0;7.4054,-7.494,0;2.1639,5.0215,0;1.3778,-3.4114,0;-5.5453,-12.4323,0;-3.8804,-10.3761,0;-9.6476,-2.2243,0;-11.2728,-1.6255,0;-1.1588,-2.8533,0;2.2691,-1.3606,0;-3.5748,1.0198,0;1.4725,3.1448,0;-9.3067,-11.0715,0;-20.1421,-3.1538,0;-13.189,7.5976,0;6.7634,-6.7273,0;-6.4856,-12.0921,0;-3.5402,-9.4357,0;-12.2583,-1.7954,0;-1.499,-3.7936,0;-8.3663,-11.4117,0;-19.1567,-2.984,0;-12.547,6.8309,0;6.1213,-5.9606,0;-7.426,-11.7519,0;-3.2,-8.4954,0;-13.2438,-1.9652,0;-1.8392,-4.734,0;-18.1712,-2.8142,0;-11.9049,6.0642,0;5.4793,-5.194,0;-2.8598,-7.555,0;-14.2293,-2.135,0;-2.1794,-5.6743,0;-17.1857,-2.6444,0;-11.2629,5.2975,0;-2.5196,-6.6147,0;-15.2147,-2.3048,0;-16.2002,-2.4746,0;-10.6209,4.5308,0;4.8373,-4.4273,0;-9.9789,3.7642,0;4.1952,-3.6606,0;-9.3368,2.9975,0;3.5532,-2.894,0;-8.6948,2.2308,0;2.9111,-2.1273,0;-8.3164,-1.1161,0;-1.4629,-1.1481,0;-9.9417,-.5174,0;-8.0223,-2.823,0;.1659,-1.7374,0;1.97,.3454,0;4.5612,1.1451,0;-6.6394,-3.8105,0;-4.9501,-.2306,0;0,2.0104,0;-5.687,2.5329,0;3.7489,-.0126,0;3.4035,1.9574,0;-5.3553,-3.2179,0;-7.232,-2.5264,0;.642,-.7667,0;-8.0528,1.4641,0;2.5912,.7997,0;-2.5903,1.1954,0;-5.9479,-1.9338,0;1.8182,4.0831,0;2.1444,-2.7693,0;3.5762,.9724,0;-6.2937,-2.8722,0;-5.5272,-11.1096,0;-3.8985,-11.6988,0;-1.36,.5838,0;-6.5933,-1.319,0;-.321,-.3833,0;-7.363,-.1263,0;-6.7202,1.1391,0;1.0376,.0273,0;-5.2976,1.2126,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.1707,-1.248,0;-10.4171,-11.2015,0;-10.0769,-10.2612,0;-10.7172,-10.5612,0;-21.0427,-3.8163,0;-21.2125,-2.8308,0;-21.6203,-3.4085,0;-13.4476,8.6853,0;-14.2143,8.0433,0;-14.152,8.7476,0;7.0221,-7.815,0;7.7888,-7.1729,0;7.7265,-7.8773,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.0568,-3.0281,0;1.6988,-3.7947,0;.9944,-3.7324,0;-5.7154,-12.9025,0;-5.0751,-12.6024,0;-4.3506,-10.206,0;-3.4102,-10.5462,0;-9.8204,-2.6935,0;-11.1879,-2.1183,0;-11.3577,-1.1328,0;-.6886,-3.0234,0;-1.629,-2.6832,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-3.6626,1.5121,0;-3.487,.5276,0;1.9417,2.9719,0;1.0033,3.3177,0;-9.1366,-10.6014,0;-9.4768,-11.5417,0;-20.227,-2.661,0;-20.0572,-3.6465,0;-13.5723,7.2766,0;-12.8056,7.9186,0;7.1467,-6.4063,0;6.3801,-7.0483,0;-6.6557,-12.5623,0;-6.3155,-11.622,0;-4.0104,-9.2656,0;-3.07,-9.6058,0;-12.1734,-2.2881,0;-12.3432,-1.3026,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-8.1962,-10.9416,0;-8.5364,-11.8819,0;-19.2416,-2.4912,0;-19.0718,-3.4767,0;-12.9303,6.5099,0;-12.1636,7.1519,0;6.5047,-5.6396,0;5.738,-6.2817,0;-7.5961,-12.2221,0;-7.2559,-11.2818,0;-3.6702,-8.3253,0;-2.7298,-8.6655,0;-13.1589,-2.4579,0;-13.3287,-1.4724,0;-1.369,-4.9041,0;-2.3094,-4.5639,0;-18.2561,-2.3214,0;-18.0863,-3.3069,0;-12.2883,5.7432,0;-11.5216,6.3852,0;5.8626,-4.8729,0;5.096,-5.515,0;-3.33,-7.3849,0;-2.3896,-7.7251,0;-14.1444,-2.6277,0;-14.3142,-1.6422,0;-1.7092,-5.8444,0;-2.6496,-5.5042,0;-17.2706,-2.1516,0;-17.1008,-3.1371,0;-11.6463,4.9765,0;-10.8796,5.6185,0;-2.9898,-6.4446,0;-2.0494,-6.7848,0;-15.1298,-2.7975,0;-15.2996,-1.812,0;-16.2851,-1.9818,0;-16.1153,-2.9673,0;-11.0042,4.2098,0;-10.2375,4.8519,0;5.2206,-4.1063,0;4.4539,-4.7483,0;-10.3622,3.4431,0;-9.5955,4.0852,0;4.5785,-3.3396,0;3.8119,-3.9817,0;-9.7202,2.6765,0;-8.9535,3.3185,0;3.9365,-2.5729,0;3.1698,-3.215,0;-9.0782,1.9098,0;-8.3115,2.5518,0;3.2944,-1.8063,0;-8.6363,-.7319,0;-1.9551,-1.2359,0;-10.2616,-.1331,0;-6.008,2.9163,0;
DuplicatesCHEMBL5195095_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t1.sdf