CompChem-Database: details for selected entry

ChEBI191124_s0 (104986)

FormulaC45H81O14P
MW877.1
InChIKeyZIJTZBSRQDRWFX-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds141
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers6
ONatoms14
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP8.52
logP7.5835
PSA239.55
MR236.429
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-779.27043
PM7_Total_Energy_ev-10935.80913
PM7_Electronic_Energy_ev-152213.99301
PM7_Dipole_Debye6.46432
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.16
PM7_LUMO_Energy_ev-0.965
PM7_COSMO_Area_square_ang759.06
PM7_COSMO_Volue_cubic_ang1176.08
PM7_Electron_Affinity_ev0.965
PM7_Ionization_Energy_ev9.16
PM7_Energy_Gap_ev8.195
PM7_Global_Hardness_ev4.0975
PM7_Global_Softness_ev0.24405125076266015
PM7_Chemical_Potential_ev-5.0625
PM7_Electronigativity_ev5.0625
PM7_Back_Donation_Energy_ev-1.024375
PM7_Electrophilicity_ev3.127383312995729
OPENEYE_Name[(1~{S})-1-[[hydroxy-[(2~{R},3~{S},5~{S},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (9~{Z},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C=CC(CCCCC)O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC=C[C@H](CCCCC)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/C45H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-22-19-16-17-20-23-27-31-36(46)30-26-6-4-2/h12-13,20,23,27,31,36-37,40-46,49-53H,3-11,14-19,21-22,24-26,28-30,32-35H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C45H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-22-19-16-17-20-23-27-31-36(46)30-26-6-4-2/h12-13,20,23,27,31,36-37,40-46,49-53H,3-11,14-19,21-22,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b13-12-,23-20-,31-27+/t36-,37-,40-,41-,42-,43+,44-,45-/m0/s1
AuxInfo1/1/N:15,16,22,23,29,30,36,39,33,26,19,6,5,18,25,24,17,32,31,3,38,37,1,34,35,40,2,27,28,41,4,20,21,42,43,44,45,7,8,9,10,11,12,13,14,54,46,47,49,50,51,52,53,48,55,56,59,57,58,60/E:(41,42)(43,44)(50,51)(52,53)(54,55)/F:15,16,22,23,29,30,36,39,33,26,19,6,5,18,25,24,17,32,31,3,38,37,1,34,35,40,2,27,28,41,4,20,21,42,43,44,45,7,8,9,10,11,12,13,14,54,46,47,49,50,51,52,53,55,48,56,59,57,58,60/E:(41,42)(43,44)(50,51)(52,53)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s3;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31s35;s32s34;s33s36;s30;s40;;;s4s41;s42s43;d7;d8;;s9;s10;s11;s12;s13;s44;;s7s42;s8s45;s14;s43;d48s55s58s59;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s45;s49;s50;s51;s52;s53;s54;s55;/rC:3.7372,-1.8576,0;2.9724,-2.5019,0;3.5616,-.8731,0;3.148,-3.4864,0;8.4779,12.9002,0;9.4183,12.5601,0;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;15.5365,17.7144,0;-1.4406,-7.3521,0;4.3264,-.2288,0;7.7132,12.2559,0;10.1831,13.2044,0;3.1245,8.3902,0;3.2788,4.1189,0;14.7718,17.0701,0;-.6759,-6.7078,0;5.0912,.4155,0;6.9484,11.6116,0;10.9479,13.8487,0;3.8893,9.0345,0;3.9231,3.3541,0;14.007,16.4258,0;.0889,-6.0635,0;5.856,1.0598,0;6.1836,10.9674,0;11.7126,14.4929,0;4.6541,9.6788,0;4.5674,2.5893,0;13.2422,15.7815,0;5.2117,1.8245,0;5.4188,10.3231,0;12.4774,15.1372,0;.8537,-5.4192,0;1.6185,-4.7749,0;1.7705,6.1171,0;.241,4.8285,0;2.3833,-4.1306,0;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;3.0275,-4.8954,0;-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;4.2074,-2.0277,0;2.5023,-2.3318,0;3.0915,-.703,0;3.6182,-3.6564,0;8.3902,13.3925,0;9.5061,12.0678,0;-.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;15.2144,18.0968,0;15.8587,17.332,0;15.9189,18.0366,0;-1.1185,-7.7345,0;-1.7628,-6.9697,0;-1.823,-7.6743,0;4.0043,.1536,0;4.6486,-.6112,0;8.0353,11.8736,0;7.391,12.6383,0;9.8609,13.5867,0;10.5052,12.822,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;15.0939,16.6877,0;14.4496,17.4525,0;-.998,-6.3254,0;-.3537,-7.0902,0;4.769,.7978,0;5.4133,.0331,0;7.2705,11.2293,0;6.6262,11.994,0;10.6257,14.231,0;11.27,13.4663,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;14.3291,16.0434,0;13.6848,16.8082,0;-.2332,-5.6811,0;.4111,-6.4459,0;6.2384,1.3819,0;6.1781,.6774,0;6.5058,10.585,0;5.8615,11.3497,0;11.3905,14.8753,0;12.0348,14.1106,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;13.5644,15.3991,0;12.9201,16.1639,0;4.8293,1.5024,0;5.5941,2.1467,0;5.741,9.9407,0;5.0967,10.7055,0;12.1553,15.5196,0;12.7996,14.7548,0;.5315,-5.0368,0;1.1758,-5.8016,0;1.2963,-4.3925,0;1.9406,-5.1573,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;2.0611,-3.7483,0;.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;3.5198,-4.8076,0;-2.4251,4.2169,0;
DuplicatesChEBI191124_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191124_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191124_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191124_s0.sdf