CompChem-Database: details for selected entry

ChEBI179112_s0 (95158)

FormulaC41H79O13P
MW811.04
InChIKeyNTKYFOIGAXATDQ-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain16
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-791.02127
PM7_Total_Energy_ev-10123.9544
PM7_Electronic_Energy_ev-140277.42434
PM7_Dipole_Debye7.61205
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.921
PM7_LUMO_Energy_ev-0.473
PM7_COSMO_Area_square_ang712.88
PM7_COSMO_Volue_cubic_ang1100.25
PM7_Electron_Affinity_ev0.473
PM7_Ionization_Energy_ev9.921
PM7_Energy_Gap_ev9.448
PM7_Global_Hardness_ev4.724
PM7_Global_Softness_ev0.21168501270110077
PM7_Chemical_Potential_ev-5.197
PM7_Electronigativity_ev5.197
PM7_Back_Donation_Energy_ev-1.181
PM7_Electrophilicity_ev2.8586800381033024
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-pentadecanoyloxy-propyl] heptadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)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/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-16-14-12-10-8-6-4-2)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:10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,36,38,35,32,31,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,36,38,35,32,31,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,50,44,51,54,52,53,55/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;s28;s29;s30;s31;s32s33;s34;s35s37;;;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:2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.0183,-5.3413,0;14.5962,18.0546,0;3.1245,8.3902,0;3.2788,4.1189,0;6.7831,-4.697,0;13.8314,17.4103,0;3.8893,9.0345,0;3.9231,3.3541,0;7.5479,-4.0527,0;13.0666,16.766,0;4.6541,9.6788,0;4.5674,2.5893,0;8.3127,-3.4084,0;12.3018,16.1217,0;5.4188,10.3231,0;5.2117,1.8245,0;9.0774,-2.7641,0;11.5371,15.4774,0;6.1836,10.9674,0;5.856,1.0598,0;8.4331,-1.9994,0;10.7723,14.8331,0;6.9484,11.6116,0;6.5003,.295,0;7.7889,-1.2346,0;10.0075,14.1888,0;7.7132,12.2559,0;7.1446,-.4698,0;9.2427,13.5445,0;8.478,12.9002,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;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;5.6962,-4.9589,0;6.3405,-5.7237,0;5.6359,-5.6635,0;14.274,18.437,0;14.9183,17.6722,0;14.9786,18.3767,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;7.1053,-5.0794,0;6.461,-4.3146,0;14.1536,17.0279,0;13.5093,17.7927,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;7.87,-4.4351,0;7.2257,-3.6703,0;13.3888,16.3836,0;12.7445,17.1484,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;8.6348,-3.7908,0;7.9905,-3.026,0;12.624,15.7393,0;11.9797,16.5041,0;5.0967,10.7055,0;5.741,9.9407,0;4.8293,1.5024,0;5.5941,2.1467,0;9.4598,-2.442,0;9.3996,-3.1465,0;11.8592,15.095,0;11.2149,15.8598,0;5.8615,11.3497,0;6.5058,10.585,0;5.4736,.7376,0;6.2384,1.3819,0;8.8155,-1.6772,0;8.0508,-2.3215,0;11.0944,14.4507,0;10.4501,15.2155,0;6.6262,11.994,0;7.2705,11.2293,0;6.1179,-.0272,0;6.8827,.6171,0;8.1712,-.9124,0;7.4065,-1.5567,0;10.3297,13.8064,0;9.6854,14.5712,0;7.391,12.6383,0;8.0353,11.8736,0;6.7622,-.792,0;7.527,-.1477,0;9.5649,13.1621,0;8.9206,13.9269,0;8.1558,13.2826,0;8.8001,12.5178,0;1.4484,6.4995,0;2.0927,5.7347,0;.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;
DuplicatesChEBI179112_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179112_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179112_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179112_s0.sdf