CompChem-Database: details for selected entry

ChEBI179114_s0 (95160)

FormulaC41H79O13P
MW811.04
InChIKeyGMLFHCCKBSSOTN-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.86
logP7.7243
PSA219.32
MR217.461
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-790.04601
PM7_Total_Energy_ev-10124.09554
PM7_Electronic_Energy_ev-129293.40279
PM7_Dipole_Debye3.86721
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.127
PM7_LUMO_Energy_ev-0.743
PM7_COSMO_Area_square_ang778
PM7_COSMO_Volue_cubic_ang1065.91
PM7_Electron_Affinity_ev0.743
PM7_Ionization_Energy_ev10.127
PM7_Energy_Gap_ev9.384
PM7_Global_Hardness_ev4.692
PM7_Global_Softness_ev0.21312872975277067
PM7_Chemical_Potential_ev-5.435
PM7_Electronigativity_ev5.435
PM7_Back_Donation_Energy_ev-1.173
PM7_Electrophilicity_ev3.1478287510656435
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tridecanoyloxy-propyl] nonadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-21-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-21-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,37,38,36,34,31,28,27,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,37,38,36,34,31,28,27,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34;s35;s36s37;;;s39s40;d1;d2;;s3;s4;s5;s6;s7;;s1s39;s2s41;s8;s40;d44s50s53s54;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s40;s41;s45;s46;s47;s48;s49;s50;/rC:3.4757,6.4213,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9116,-3.5708,0;17.2417,18.0185,0;4.2404,7.0655,0;3.2788,4.1189,0;2.6764,-2.9265,0;16.4769,17.3742,0;5.0052,7.7098,0;3.9231,3.3541,0;3.4412,-2.2822,0;15.7121,16.7299,0;5.77,8.3541,0;4.5674,2.5893,0;4.2059,-1.6379,0;14.9473,16.0857,0;6.5348,8.9984,0;5.2117,1.8245,0;4.9707,-.9936,0;14.1826,15.4414,0;7.2996,9.6427,0;5.856,1.0598,0;5.7355,-.3493,0;13.4178,14.7971,0;8.0643,10.287,0;6.5003,.295,0;12.653,14.1528,0;8.8291,10.9313,0;11.8882,13.5085,0;9.5939,11.5756,0;11.1235,12.8642,0;10.3587,12.2199,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;3.6513,5.4368,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;17.5638,17.6361,0;16.9195,18.4009,0;17.6241,18.3407,0;4.5626,6.6832,0;3.9183,7.4479,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;16.1548,17.7566,0;16.799,16.9919,0;5.3274,7.3275,0;4.6831,8.0922,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;15.39,17.1123,0;16.0343,16.3476,0;6.0922,7.9717,0;5.4479,8.7365,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;14.6252,16.468,0;15.2695,15.7033,0;6.8569,8.616,0;6.2126,9.3808,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;13.8604,15.8238,0;14.5047,15.059,0;7.6217,9.2603,0;6.9774,10.0251,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;13.0956,15.1795,0;13.7399,14.4147,0;8.3865,9.9046,0;7.7422,10.6694,0;6.8224,-.0874,0;6.8827,.6171,0;12.3309,14.5352,0;12.9752,13.7704,0;9.1513,10.5489,0;8.507,11.3137,0;11.5661,13.8909,0;12.2104,13.1261,0;9.916,11.1932,0;9.2718,11.958,0;10.8013,13.2466,0;11.4456,12.4818,0;10.6808,11.8375,0;10.0365,12.6023,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI179114_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179114_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179114_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179114_s0.sdf