CompChem-Database: details for selected entry

ChEBI186235_s0 (100782)

FormulaC47H91O13P
MW895.2
InChIKeyKJASAMXBZUZBTR-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds152
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers6
ONatoms13
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP14.09
logP10.6781
PSA208.32
MR246.227
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-804.58422
PM7_Total_Energy_ev-11023.18547
PM7_Electronic_Energy_ev-153142.29762
PM7_Dipole_Debye3.46292
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.275
PM7_LUMO_Energy_ev-0.982
PM7_COSMO_Area_square_ang843.87
PM7_COSMO_Volue_cubic_ang1263.56
PM7_Electron_Affinity_ev0.982
PM7_Ionization_Energy_ev10.275
PM7_Energy_Gap_ev9.293
PM7_Global_Hardness_ev4.6465
PM7_Global_Softness_ev0.21521575379317767
PM7_Chemical_Potential_ev-5.6285
PM7_Electronigativity_ev5.6285
PM7_Back_Donation_Energy_ev-1.161625
PM7_Electrophilicity_ev3.409018858280426
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] icosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C47H91O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(50)58-40(39-57-61(54,55)60-47-46(53)45(52)44(51)41(37-48)59-47)38-56-42(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H91O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(50)58-40(39-57-61(54,55)60-47-46(53)45(52)44(51)41(37-48)59-47)38-56-42(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/t40-,41-,44-,45+,46+,47+/m1/s1
AuxInfo1/1/N:9,8,14,13,18,17,22,21,26,25,30,29,34,33,38,37,42,41,44,43,39,40,35,36,31,32,27,28,23,24,19,20,15,16,10,11,12,45,46,47,6,1,2,4,3,5,7,55,48,49,53,52,54,50,56,57,60,58,51,59,61/E:(54,55)/F:9,8,14,13,18,17,22,21,26,25,30,29,34,33,38,37,42,41,44,43,39,40,35,36,31,32,27,28,23,24,19,20,15,16,10,11,12,45,46,47,6,1,2,4,3,5,7,55,48,49,53,52,54,56,50,57,60,58,51,59,61/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s1;s2;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42s43;;;s45s46;d1;d2;;s6s7;s3;s4;s5;s12;;s1s45;s2s47;s7;s46;d50s56s59s60;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s52;s53;s54;s55;s56;/rC:7.0192,2.2906,0;4.668,.6353,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1331,19.0438,0;-1.9006,-17.1931,0;6.8494,3.2761,0;4.3223,-.303,0;-1.4725,3.1448,0;4.3028,18.0583,0;-1.5548,-16.2548,0;6.6796,4.2615,0;3.9766,-1.2413,0;4.4726,17.0728,0;-1.2091,-15.3164,0;6.5099,5.247,0;3.6309,-2.1797,0;4.6424,16.0873,0;-.8634,-14.3781,0;6.3401,6.2325,0;3.2851,-3.118,0;4.8122,15.1019,0;-.5177,-13.4398,0;6.1703,7.218,0;2.9394,-4.0564,0;4.9819,14.1164,0;-.172,-12.5014,0;6.0006,8.2035,0;2.5937,-4.9947,0;5.1517,13.1309,0;.1737,-11.5631,0;5.8308,9.189,0;2.248,-5.933,0;5.3215,12.1454,0;.5194,-10.6247,0;5.661,10.1744,0;1.9023,-6.8714,0;5.4912,11.1599,0;.8651,-9.6864,0;1.5566,-7.8097,0;1.2109,-8.7481,0;5.3123,1.9965,0;3.4356,2.688,0;4.3739,2.3422,0;7.9575,1.9449,0;5.6535,.8051,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.9046,4.3177,0;6.2506,1.6508,0;4.0282,1.4039,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.6403,18.9589,0;4.6258,19.1287,0;4.0482,19.5365,0;-1.4314,-17.366,0;-2.3697,-17.0203,0;-2.0734,-17.6623,0;6.3567,3.1912,0;7.3422,3.3609,0;3.8531,-.1302,0;4.7915,-.4759,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.7956,18.1432,0;3.8101,17.9734,0;-2.024,-16.0819,0;-1.0857,-16.4276,0;6.1869,4.1767,0;7.1724,4.3464,0;4.4457,-1.4142,0;3.5074,-1.0685,0;4.9653,17.1577,0;3.9799,16.9879,0;-1.6783,-15.1436,0;-.74,-15.4893,0;6.0171,5.1621,0;7.0026,5.3319,0;4.1,-2.3525,0;3.1617,-2.0068,0;5.1351,16.1722,0;4.1496,16.0025,0;-1.3326,-14.2052,0;-.3943,-14.551,0;5.8474,6.1476,0;6.8328,6.3174,0;3.7543,-3.2909,0;2.816,-2.9452,0;5.3049,15.1867,0;4.3194,15.017,0;-.9869,-13.2669,0;-.0485,-13.6126,0;5.6776,7.1331,0;6.6631,7.3029,0;3.4086,-4.2292,0;2.4703,-3.8835,0;5.4747,14.2013,0;4.4892,14.0315,0;-.6412,-12.3286,0;.2972,-12.6743,0;5.5078,8.1186,0;6.4933,8.2884,0;3.0629,-5.1676,0;2.1246,-4.8219,0;5.6444,13.2158,0;4.659,13.046,0;-.2954,-11.3902,0;.6429,-11.7359,0;5.338,9.1041,0;6.3235,9.2738,0;2.7172,-6.1059,0;1.7788,-5.7602,0;5.8142,12.2303,0;4.8287,12.0605,0;.0503,-10.4519,0;.9886,-10.7976,0;5.1683,10.0896,0;6.1538,10.2593,0;2.3715,-7.0442,0;1.4331,-6.6985,0;5.984,11.2448,0;4.9985,11.075,0;.396,-9.5135,0;1.3343,-9.8593,0;2.0257,-7.9826,0;1.0874,-7.6369,0;.7417,-8.5752,0;1.68,-8.9209,0;5.4851,2.4657,0;5.1394,1.5274,0;3.2628,2.2188,0;3.6085,3.1571,0;4.5468,2.8114,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5848,4.702,0;
DuplicatesChEBI186235_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186235_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186235_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186235_s0.sdf