CompChem-Database: details for selected entry

ChEBI186509_s0 (101032)

FormulaC46H87O13P
MW879.16
InChIKeyAISHAWSXXLQZJO-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds147
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.27
logP9.4508
PSA219.32
MR241.022
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-793.07867
PM7_Total_Energy_ev-10845.84689
PM7_Electronic_Energy_ev-161170.78672
PM7_Dipole_Debye4.87427
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.577
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang736.89
PM7_COSMO_Volue_cubic_ang1221.16
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev9.577
PM7_Energy_Gap_ev8.828
PM7_Global_Hardness_ev4.414
PM7_Global_Softness_ev0.22655188038060717
PM7_Chemical_Potential_ev-5.163
PM7_Electronigativity_ev5.163
PM7_Back_Donation_Energy_ev-1.1035
PM7_Electrophilicity_ev3.0195479157227005
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] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=CCCCCCCCCCC
InChI1/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(47)56-36-38(58-40(48)35-33-31-29-27-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h19-20,38,41-46,49-53H,3-18,21-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(47)56-36-38(58-40(48)35-33-31-29-27-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h19-20,38,41-46,49-53H,3-18,21-37H2,1-2H3,(H,54,55)/b20-19-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,43,20,14,2,1,13,19,25,41,31,37,39,33,34,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,43,20,14,2,1,13,19,25,41,31,37,39,33,34,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s35;s34;s36;s39;s40;s41s42;;;s44s45;d3;d4;;s5;s6;s7;s8;s9;;s3s44;s4s46;s10;s45;d49s55s58s59;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s50;s51;s52;s53;s54;s55;/rC:10.0075,14.1888,0;10.9479,13.8486,0;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;18.5957,20.2916,0;6.0183,-5.3413,0;9.2427,13.5445,0;11.7126,14.4929,0;3.1245,8.3902,0;3.2788,4.1189,0;17.8309,19.6473,0;6.7831,-4.697,0;8.4779,12.9002,0;12.4774,15.1372,0;3.8893,9.0345,0;3.9231,3.3541,0;17.0661,19.003,0;7.5479,-4.0527,0;7.7132,12.2559,0;13.2422,15.7815,0;4.6541,9.6788,0;4.5674,2.5893,0;16.3013,18.3587,0;8.3127,-3.4084,0;6.9484,11.6116,0;14.007,16.4258,0;5.4188,10.3231,0;5.2117,1.8245,0;15.5365,17.7144,0;9.0774,-2.7641,0;6.1836,10.9674,0;14.7718,17.0701,0;5.856,1.0598,0;8.4331,-1.9994,0;6.5003,.295,0;7.7889,-1.2346,0;7.1446,-.4698,0;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;9.9197,14.6811,0;11.0357,13.3564,0;-.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;18.2735,20.674,0;18.9178,19.9092,0;18.978,20.6137,0;5.6962,-4.9589,0;6.3405,-5.7237,0;5.6359,-5.6635,0;9.5649,13.1621,0;8.9206,13.9269,0;11.3905,14.8753,0;12.0348,14.1106,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;18.153,19.2649,0;17.5087,20.0297,0;7.1053,-5.0794,0;6.461,-4.3146,0;8.8001,12.5178,0;8.1558,13.2826,0;12.1553,15.5196,0;12.7996,14.7548,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;17.3882,18.6206,0;16.7439,19.3854,0;7.87,-4.4351,0;7.2257,-3.6703,0;8.0353,11.8736,0;7.391,12.6383,0;12.9201,16.1639,0;13.5644,15.3991,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;16.6235,17.9763,0;15.9792,18.7411,0;8.6348,-3.7908,0;7.9905,-3.026,0;7.2705,11.2293,0;6.6262,11.994,0;13.6848,16.8082,0;14.3291,16.0434,0;5.0967,10.7055,0;5.741,9.9407,0;4.8293,1.5024,0;5.5941,2.1467,0;15.8587,17.332,0;15.2144,18.0968,0;9.4598,-2.442,0;9.3996,-3.1465,0;6.5058,10.585,0;5.8615,11.3497,0;14.4496,17.4525,0;15.0939,16.6877,0;5.4736,.7376,0;6.2384,1.3819,0;8.8155,-1.6772,0;8.0508,-2.3215,0;6.1179,-.0272,0;6.8827,.6171,0;8.1712,-.9124,0;7.4065,-1.5567,0;6.7622,-.792,0;7.527,-.1477,0;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;
DuplicatesChEBI186509_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186509_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186509_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186509_s0.sdf