CompChem-Database: details for selected entry

ChEBI187824_s0_p7 (102223)

FormulaC43H72O13P
MW828.01
InChIKeyBYHYDEZHHPAOQD-NNTCZQQQNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms130
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds130
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.51
logP7.3845
PSA219.32
MR224.705
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-741.13316
PM7_Total_Energy_ev-10274.309
PM7_Electronic_Energy_ev-143125.47989
PM7_Dipole_Debye15.19285
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.195
PM7_LUMO_Energy_ev2.721
PM7_COSMO_Area_square_ang656.84
PM7_COSMO_Volue_cubic_ang1130.09
PM7_Electron_Affinity_ev-2.721
PM7_Ionization_Energy_ev6.195
PM7_Energy_Gap_ev8.916
PM7_Global_Hardness_ev4.458
PM7_Global_Softness_ev0.2243158366980709
PM7_Chemical_Potential_ev-1.737
PM7_Electronigativity_ev1.737
PM7_Back_Donation_Energy_ev-1.1145
PM7_Electrophilicity_ev0.3383993943472409
OPENEYE_Name[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tetradecanoyloxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h5,7,11,13,16-17,19-20,24,26,35,38-43,46-50H,3-4,6,8-10,12,14-15,18,21-23,25,27-34H2,1-2H3,(H,51,52)/p-1/fC43H72O13P/q-1
InChI_3D1S/C43H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h5,7,11,13,16-17,19-20,24,26,35,38-43,46-50H,3-4,6,8-10,12,14-15,18,21-23,25,27-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,17-16-,20-19-,26-24-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,40,21,1,2,22,4,6,39,24,37,8,35,10,33,26,31,30,27,28,41,42,43,11,12,13,14,15,16,17,18,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d11;d12;;s13;s14;s15;s16;s17;;s11s41;s12s43;s18;s42;d46s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s47;s48;s49;s50;s51;/rC:4.7079,13.4951,0;4.8835,12.5106,0;2.8271,14.1754,0;3.3539,11.2221,0;2.6516,15.1599,0;2.4135,11.5622,0;.7708,15.8403,0;.884,10.2736,0;.5952,16.8247,0;-.0564,10.6138,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2855,17.5051,0;-14.3535,17.704,0;3.7675,13.8353,0;4.1187,11.8663,0;1.7112,15.5001,0;1.6488,10.9179,0;-.3451,17.1649,0;-.8212,9.9695,0;-6.622,8.5266,0;-2.3507,8.6809,0;-13.7093,16.9392,0;-1.5859,9.3252,0;-7.2663,9.2914,0;-13.065,16.1744,0;-7.9106,10.0562,0;-12.4207,15.4096,0;-8.5549,10.821,0;-11.7764,14.6449,0;-9.1992,11.5857,0;-11.1321,13.8801,0;-9.8435,12.3505,0;-10.4878,13.1153,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-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;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;5.0903,13.8173,0;5.3536,12.3406,0;2.4448,13.8533,0;3.4417,10.7298,0;3.034,15.4821,0;2.3257,12.0545,0;.3884,15.5181,0;.9718,9.7814,0;.9776,17.1469,0;-.1442,11.106,0;-.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;-1.4556,17.0349,0;-1.1154,17.9752,0;-1.7557,17.6751,0;-14.7359,17.3818,0;-13.9712,18.0261,0;-14.6757,18.0864,0;3.5974,13.3651,0;3.9376,14.3055,0;4.4408,11.484,0;3.7965,12.2487,0;1.5411,15.0299,0;1.8813,15.9703,0;1.9709,10.5355,0;1.3266,11.3003,0;-.5152,16.6947,0;-.175,17.6351,0;-.499,9.5871,0;-1.1433,10.3519,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-13.3269,17.2613,0;-14.0916,16.617,0;-1.2638,8.9428,0;-1.9081,9.7076,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-12.6826,16.4966,0;-13.4474,15.8523,0;-8.293,9.734,0;-7.5282,10.3783,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-11.394,14.967,0;-12.1588,14.3227,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-10.7497,14.2022,0;-11.5145,13.5579,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-10.1054,13.4374,0;-10.8702,12.7932,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI187824_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187824_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187824_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187824_s0_p7.sdf