CompChem-Database: details for selected entry

ChEBI185967_s0_p7 (100542)

FormulaC51H92O13P
MW944.25
InChIKeyCQHOQMYGIPEKAL-KNHZBVLXNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms158
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds158
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP11.77
logP10.9533
PSA219.32
MR264.109
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-817.94663
PM7_Total_Energy_ev-11529.37605
PM7_Electronic_Energy_ev-158345.42656
PM7_Dipole_Debye9.78115
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.286
PM7_LUMO_Energy_ev2.575
PM7_COSMO_Area_square_ang939.77
PM7_COSMO_Volue_cubic_ang1287.44
PM7_Electron_Affinity_ev-2.575
PM7_Ionization_Energy_ev6.286
PM7_Energy_Gap_ev8.861
PM7_Global_Hardness_ev4.4305
PM7_Global_Softness_ev0.2257081593499605
PM7_Chemical_Potential_ev-1.8555
PM7_Electronigativity_ev1.8555
PM7_Back_Donation_Energy_ev-1.107625
PM7_Electrophilicity_ev0.38854308204491594
OPENEYE_Name[(2~{R})-2-docosanoyloxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,43,46-51,54-58H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3,(H,59,60)/p-1/fC51H92O13P/q-1
InChI_3D1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,43,46-51,54-58H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3,(H,59,60)/b14-12-,20-18-,27-25-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,48,47,18,45,4,43,6,41,20,39,26,37,31,35,32,33,27,28,21,22,49,50,51,7,8,9,10,11,12,13,14,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22;s23s25;s24;s26;s27s31;s28;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d7;d8;;s9;s10;s11;s12;s13;;s7s49;s8s51;s14;s50;d54s60s63s64;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;/rC:-12.4207,15.4096,0;-11.4362,15.5852,0;-13.7093,16.9392,0;-10.1476,14.0557,0;-13.3691,17.8796,0;-9.1632,14.2312,0;-4.6531,8.8778,0;-5.4098,6.1038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.5905,21.7034,0;-21.4702,-7.4264,0;-13.065,16.1744,0;-10.7919,14.8204,0;-14.0134,18.6443,0;-8.5189,13.4665,0;-5.2974,9.6426,0;-6.1746,5.4595,0;-15.9463,20.9387,0;-20.7054,-6.7821,0;-14.6577,19.4091,0;-7.8746,12.7017,0;-5.9417,10.4074,0;-6.9394,4.8152,0;-15.302,20.1739,0;-19.9406,-6.1378,0;-7.2303,11.9369,0;-6.586,11.1721,0;-7.7042,4.1709,0;-19.1758,-5.4935,0;-8.4689,3.5266,0;-18.4111,-4.8492,0;-9.2337,2.8823,0;-17.6463,-4.2049,0;-9.9985,2.238,0;-16.8815,-3.5606,0;-10.7633,1.5937,0;-16.1167,-2.9164,0;-11.5281,.9494,0;-15.3519,-2.2721,0;-12.2928,.3051,0;-14.5872,-1.6278,0;-13.0576,-.3392,0;-13.8224,-.9835,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-3.6686,9.0534,0;-5.5854,7.0882,0;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-4.4695,5.7636,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-12.5908,14.9395,0;-11.2661,16.0554,0;-14.2015,16.8514,0;-10.3177,13.5855,0;-12.8769,17.9673,0;-8.9931,14.7014,0;-.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;-16.9729,21.3813,0;-16.2082,22.0256,0;-16.9127,22.0858,0;-21.7923,-7.044,0;-21.148,-7.8088,0;-21.8526,-7.7486,0;-13.4474,15.8523,0;-12.6826,16.4966,0;-11.1743,14.4983,0;-10.4095,15.1426,0;-14.3958,18.3222,0;-13.631,18.9665,0;-8.9013,13.1443,0;-8.1365,13.7886,0;-4.915,9.9647,0;-5.6798,9.3204,0;-6.4968,5.8419,0;-5.8525,5.0771,0;-15.5639,21.2608,0;-16.3286,20.6165,0;-20.3832,-7.1645,0;-21.0275,-6.3997,0;-15.0401,19.087,0;-14.2753,19.7313,0;-8.257,12.3795,0;-7.4922,13.0238,0;-5.5593,10.7295,0;-6.3241,10.0852,0;-7.2615,5.1976,0;-6.6172,4.4328,0;-14.9196,20.496,0;-15.6844,19.8517,0;-19.6185,-6.5202,0;-20.2628,-5.7554,0;-7.6127,11.6148,0;-6.8479,12.2591,0;-6.2036,11.4943,0;-6.9684,10.85,0;-8.0263,4.5533,0;-7.382,3.7885,0;-18.8537,-5.8759,0;-19.498,-5.1111,0;-8.7911,3.909,0;-8.1468,3.1442,0;-18.0889,-5.2316,0;-18.7332,-4.4668,0;-9.5559,3.2647,0;-8.9116,2.4999,0;-17.3241,-4.5873,0;-17.9684,-3.8226,0;-10.3206,2.6204,0;-9.6764,1.8556,0;-16.5594,-3.943,0;-17.2036,-3.1783,0;-11.0854,1.9761,0;-10.4411,1.2113,0;-15.7946,-3.2987,0;-16.4389,-2.534,0;-11.8502,1.3318,0;-11.2059,.567,0;-15.0298,-2.6545,0;-15.6741,-1.8897,0;-12.615,.6875,0;-11.9707,-.0773,0;-14.265,-2.0102,0;-14.9093,-1.2454,0;-13.3798,.0432,0;-12.7355,-.7216,0;-13.5002,-1.3659,0;-14.1445,-.6011,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3223,6.73,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI185967_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p7.sdf