CompChem-Database: details for selected entry

ChEBI183947_s0 (98695)

FormulaC43H79O14P
MW851.06
InChIKeyURFSWIVVYAHACE-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds137
Rotat_Bonds45
Unbranched_Chain15
Chiral_Centers6
ONatoms14
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP8.6
logP7.0273
PSA239.55
MR227.289
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-796.97894
PM7_Total_Energy_ev-10663.8095
PM7_Electronic_Energy_ev-147331.45796
PM7_Dipole_Debye6.44467
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.94
PM7_LUMO_Energy_ev-0.665
PM7_COSMO_Area_square_ang730.69
PM7_COSMO_Volue_cubic_ang1114.89
PM7_Electron_Affinity_ev0.665
PM7_Ionization_Energy_ev8.94
PM7_Energy_Gap_ev8.275
PM7_Global_Hardness_ev4.1375
PM7_Global_Softness_ev0.24169184290030213
PM7_Chemical_Potential_ev-4.8025
PM7_Electronigativity_ev4.8025
PM7_Back_Donation_Energy_ev-1.034375
PM7_Electrophilicity_ev2.787191087613293
OPENEYE_Name[(1~{S})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{S},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (9~{R},10~{E},12~{Z})-9-hydroxyoctadeca-10,12-dienoate
SMILESC(=CCCCCC)C=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC[C@H](/C=C/C=CCCCCC)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H79O14P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-19-21-25-29-34(44)28-24-20-17-10-8-6-4-2/h17,20,24,28,34-35,38-44,47-51H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C43H79O14P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-19-21-25-29-34(44)28-24-20-17-10-8-6-4-2/h17,20,24,28,34-35,38-44,47-51H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H,52,53)/b20-17-,28-24+/t34-,35-,38-,39-,40-,41+,42-,43-/m0/s1
AuxInfo1/1/N:14,13,19,18,24,23,27,20,30,15,32,34,36,35,33,31,3,28,29,1,37,25,26,2,38,21,22,4,39,16,17,40,41,42,43,5,6,7,8,9,10,11,12,52,44,45,47,48,49,50,51,46,53,54,57,55,56,58/E:(39,40)(41,42)(48,49)(50,51)(52,53)/F:14,13,19,18,24,23,27,20,30,15,32,34,36,35,33,31,3,28,29,1,37,25,26,2,38,21,22,4,39,16,17,40,41,42,43,5,6,7,8,9,10,11,12,52,44,45,47,48,49,50,51,53,46,54,57,55,56,58/E:(39,40)(41,42)(48,49)(50,51)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s3;s5;s6;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s24;s25;s26;s27;s28;s30;s31;s32;s33;s34s35;s29;s37;s38;;;s4s39;s40s41;d5;d6;;s7;s8;s9;s10;s11;s42;;s5s40;s6s43;s12;s41;d46s53s56s57;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s43;s47;s48;s49;s50;s51;s52;s53;/rC:3.6167,-3.2667,0;4.3815,-2.6224,0;3.7923,-4.2511,0;4.2059,-1.6379,0;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;-.0316,-7.4726,0;13.8314,17.4103,0;3.0275,-4.8954,0;3.1245,8.3902,0;3.2788,4.1189,0;.7332,-6.8283,0;13.0666,16.766,0;2.2628,-5.5397,0;3.8893,9.0345,0;3.9231,3.3541,0;1.498,-6.184,0;12.3018,16.1217,0;4.6541,9.6788,0;4.5674,2.5893,0;11.5371,15.4774,0;5.4188,10.3231,0;5.2117,1.8245,0;10.7723,14.8331,0;6.1836,10.9674,0;10.0075,14.1888,0;6.9484,11.6116,0;9.2427,13.5445,0;7.7132,12.2559,0;8.478,12.9002,0;5.856,1.0598,0;6.5003,.295,0;5.7355,-.3493,0;1.7705,6.1171,0;.241,4.8285,0;4.9707,-.9936,0;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;4.3264,-.2288,0;-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;3.1466,-3.0966,0;4.8517,-2.7925,0;4.2625,-4.4212,0;3.7357,-1.4678,0;-.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;.2906,-7.855,0;-.3537,-7.0902,0;-.414,-7.7947,0;13.5093,17.7927,0;14.1535,17.0279,0;14.2138,17.7324,0;3.3497,-5.2778,0;2.7054,-4.513,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;.4111,-6.4459,0;1.0554,-7.2107,0;13.3888,16.3836,0;12.7445,17.1484,0;2.5849,-5.9221,0;1.9406,-5.1573,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;1.1758,-5.8016,0;1.8201,-6.5664,0;12.624,15.7393,0;11.9797,16.5041,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;11.8592,15.095,0;11.2149,15.8598,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;11.0944,14.4507,0;10.4501,15.2155,0;5.8615,11.3497,0;6.5058,10.585,0;10.3297,13.8064,0;9.6854,14.5712,0;6.6262,11.994,0;7.2705,11.2293,0;9.5649,13.1621,0;8.9206,13.9269,0;7.391,12.6383,0;8.0353,11.8736,0;8.8001,12.5178,0;8.1558,13.2826,0;6.2384,1.3819,0;5.4736,.7376,0;6.8827,.6171,0;6.8224,-.0874,0;6.0576,-.7317,0;5.4133,.0331,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;5.2929,-1.376,0;.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;3.8342,-.3166,0;-2.4251,4.2169,0;
DuplicatesChEBI183947_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183947_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183947_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183947_s0.sdf