CompChem-Database: details for selected entry

ChEBI186200_s0_p7 (100751)

FormulaC40H68O13P
MW787.94
InChIKeyMVRQPZGCHVIQMS-BYFCPMBXNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms123
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds123
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP5.68
logP6.4382
PSA219.32
MR210.758
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-748.21093
PM7_Total_Energy_ev-9852.28857
PM7_Electronic_Energy_ev-130163.0383
PM7_Dipole_Debye21.34361
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.053
PM7_LUMO_Energy_ev2.177
PM7_COSMO_Area_square_ang670.35
PM7_COSMO_Volue_cubic_ang1060.75
PM7_Electron_Affinity_ev-2.177
PM7_Ionization_Energy_ev6.053
PM7_Energy_Gap_ev8.23
PM7_Global_Hardness_ev4.115
PM7_Global_Softness_ev0.24301336573511542
PM7_Chemical_Potential_ev-1.938
PM7_Electronigativity_ev1.938
PM7_Back_Donation_Energy_ev-1.02875
PM7_Electrophilicity_ev0.4563601458080194
OPENEYE_Name[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-tridecanoyloxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/p-1/fC40H68O13P/q-1
InChI_3D1S/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b7-5-,13-11-,17-16-,21-19-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo1/1/N:17,18,22,26,7,30,5,32,20,34,3,36,1,37,19,2,4,21,6,35,8,23,33,27,31,28,29,24,25,38,39,40,9,10,11,12,13,14,15,16,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24s27;s25;s26;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d9;d10;;s11;s12;s13;s14;s15;;s9s38;s10s40;s16;s39;d43s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;s44;s45;s46;s47;s48;/rC:-10.6128,15.952,0;-9.3242,14.4224,0;-11.5973,15.7764,0;-9.6644,13.4821,0;-12.8859,17.306,0;-8.3758,11.9525,0;-13.8703,17.1304,0;-8.716,11.0122,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.1589,18.6599,0;5.5812,3.922,0;-9.9685,15.1872,0;-12.2416,16.5412,0;-9.0201,12.7173,0;-14.5146,17.8952,0;-8.0717,10.2474,0;-6.1388,7.953,0;-1.8675,8.1073,0;4.9369,4.6868,0;-7.4274,9.4826,0;-6.7831,8.7178,0;-1.1027,8.7516,0;4.2926,5.4516,0;-.3379,9.3959,0;3.6483,6.2163,0;.4268,10.0402,0;3.004,6.9811,0;1.0711,9.2754,0;2.3597,7.7459,0;1.7154,8.5107,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-5.8347,6.2479,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-10.4427,16.4222,0;-8.832,14.5102,0;-11.7674,15.3062,0;-10.1566,13.3943,0;-12.7158,17.7761,0;-7.8836,12.0403,0;-14.0404,16.6602,0;-9.2082,10.9244,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-14.7765,18.9821,0;-15.5413,18.3378,0;-15.4811,19.0423,0;5.9636,4.2441,0;5.1988,3.5999,0;5.9033,3.5396,0;-9.5861,15.5094,0;-10.3509,14.8651,0;-11.8592,16.8633,0;-12.624,16.219,0;-8.6377,13.0394,0;-9.4025,12.3952,0;-14.1322,18.2173,0;-14.897,17.573,0;-7.6893,10.5695,0;-8.4541,9.9252,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;4.5545,4.3646,0;5.3193,5.0089,0;-7.045,9.8047,0;-7.8098,9.1605,0;-7.1655,8.3957,0;-6.4007,9.04,0;-1.4249,9.134,0;-.7806,8.3692,0;3.9102,5.1294,0;4.675,5.7737,0;-.6601,9.7783,0;-.0158,9.0135,0;3.2659,5.8942,0;4.0307,6.5385,0;.8092,10.3624,0;.1047,10.4226,0;2.6216,6.659,0;3.3864,7.3033,0;1.4535,9.5976,0;.6887,8.9533,0;1.9773,7.4237,0;2.7421,8.068,0;2.0978,8.8328,0;1.333,8.1885,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI186200_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p7.sdf