CompChem-Database: details for selected entry

ChEBI184715_s0 (99413)

FormulaC51H77O13P
MW929.14
InChIKeyVCBVTZQBRVUKBP-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds142
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.79
logP9.1613
PSA219.32
MR260.317
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-577.25122
PM7_Total_Energy_ev-11318.18473
PM7_Electronic_Energy_ev-169581.17
PM7_Dipole_Debye6.09785
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.52
PM7_LUMO_Energy_ev-0.676
PM7_COSMO_Area_square_ang718.86
PM7_COSMO_Volue_cubic_ang1271.58
PM7_Electron_Affinity_ev0.676
PM7_Ionization_Energy_ev9.52
PM7_Energy_Gap_ev8.844
PM7_Global_Hardness_ev4.422
PM7_Global_Softness_ev0.2261420171867933
PM7_Chemical_Potential_ev-5.098
PM7_Electronigativity_ev5.098
PM7_Back_Donation_Energy_ev-1.1055
PM7_Electrophilicity_ev2.938670737222976
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=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)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C51H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,43,46-51,54-58H,3-4,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,43,46-51,54-58H,3-4,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:31,32,42,43,19,20,15,16,38,39,11,12,7,8,34,35,3,5,1,6,33,2,37,4,36,10,9,14,13,41,40,18,17,22,21,45,44,48,46,47,49,50,51,23,24,25,26,27,28,29,30,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:31,32,42,43,19,20,15,16,38,39,11,12,7,8,34,35,3,5,1,6,33,2,37,4,36,10,9,14,13,41,40,18,17,22,21,45,44,48,46,47,49,50,51,23,24,25,26,27,28,29,30,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;s25;s25;s26;s27;s28s29;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s31;s20s32;s21;s22;s23s44;s24;s45s47;;;s49s50;d23;d24;;s25;s26;s27;s28;s29;;s23s49;s24s51;s30;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;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;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:11.5806,13.0976,0;10.051,11.809,0;12.521,12.7574,0;9.1107,12.1492,0;6.2851,-3.4821,0;6.6253,-2.5417,0;14.0505,14.046,0;7.5737,-5.0116,0;7.5811,10.8606,0;5.3367,-1.0122,0;13.8749,15.0305,0;8.5582,-4.8361,0;6.6408,11.2008,0;5.6769,-.0718,0;15.4045,16.3191,0;9.8468,-6.3656,0;5.1112,9.9122,0;4.3883,1.4578,0;15.2289,17.3035,0;10.8312,-6.19,0;4.1708,10.2524,0;4.7285,2.3981,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.7585,18.5921,0;12.1198,-7.7196,0;10.8158,12.4533,0;13.2857,13.4017,0;6.9294,-4.2469,0;8.3459,11.5049,0;5.981,-1.7769,0;14.6397,15.6748,0;9.2025,-5.6008,0;5.876,10.5565,0;5.0326,.693,0;15.9937,17.9478,0;11.4755,-6.9548,0;3.4061,9.6081,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;3.4399,3.9277,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.4928,13.5898,0;10.1388,11.3168,0;12.6088,12.2652,0;9.0229,12.6414,0;5.7929,-3.5699,0;7.1175,-2.4539,0;14.5207,13.8759,0;7.4036,-5.4818,0;7.6689,10.3684,0;4.8445,-1.1,0;13.4048,15.2006,0;8.7283,-4.3659,0;6.553,11.693,0;6.1691,.016,0;15.8747,16.149,0;9.6767,-6.8358,0;5.199,9.4199,0;3.8961,1.37,0;14.7587,17.4736,0;11.0013,-5.7198,0;4.083,10.7446,0;5.2207,2.4859,0;-.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;17.0806,18.2097,0;16.4363,18.9745,0;17.1409,18.9143,0;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;11.138,12.0709,0;10.4937,12.8357,0;13.6079,13.0193,0;12.9636,13.7841,0;6.547,-4.569,0;7.3118,-3.9247,0;8.668,11.1225,0;8.0238,11.8873,0;5.5986,-2.0991,0;6.3634,-1.4548,0;14.9619,15.2924,0;14.3176,16.0572,0;8.8201,-5.923,0;9.5849,-5.2787,0;6.1981,10.1741,0;5.5538,10.9389,0;4.6502,.3708,0;5.415,1.0151,0;16.3158,17.5654,0;15.6715,18.3302,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7282,9.2257,0;3.0839,9.9904,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;3.0575,3.6055,0;3.8223,4.2498,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI184715_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184715_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184715_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184715_s0.sdf