CompChem-Database: details for selected entry

ChEBI184766_s0_p7 (99462)

FormulaC47H78O12P
MW866.1
InChIKeyZDLYVRFNRCENSB-KOKQJJPMNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms139
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds139
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.83
logP9.3179
PSA202.25
MR242.785
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.26413
PM7_Total_Energy_ev-10549.68436
PM7_Electronic_Energy_ev-147231.93647
PM7_Dipole_Debye23.70601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.042
PM7_LUMO_Energy_ev2.386
PM7_COSMO_Area_square_ang769.49
PM7_COSMO_Volue_cubic_ang1212.53
PM7_Electron_Affinity_ev-2.386
PM7_Ionization_Energy_ev6.042
PM7_Energy_Gap_ev8.428
PM7_Global_Hardness_ev4.214
PM7_Global_Softness_ev0.23730422401518747
PM7_Chemical_Potential_ev-1.828
PM7_Electronigativity_ev1.828
PM7_Back_Donation_Energy_ev-1.0535
PM7_Electrophilicity_ev0.3964859990507831
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-hexadec-1-enoxy]propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/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/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H,54,55)/p-1/fC47H78O12P/q-1
InChI_3D1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:22,23,29,33,11,35,9,37,27,39,7,41,5,43,25,44,3,42,1,24,2,4,26,6,40,8,38,28,36,10,34,12,31,30,13,32,14,45,46,47,15,16,17,18,19,20,21,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;s16;s16;s17;s18;s19s20;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s22;s12;s13;s15s30;s23;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d15;;s16;s17;s18;s19;s20;;s14s45;s15s47;s21;s46;d49s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;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;s50;s51;s52;s53;s54;/rC:-11.7661,-2.6483,0;-10.2365,-1.3597,0;-12.7064,-2.3081,0;-10.4121,-.3752,0;-13.0576,-.3392,0;-8.8826,.9134,0;-13.998,.001,0;-9.0581,1.8978,0;-14.3492,1.9699,0;-7.5286,3.1864,0;-15.2895,2.3101,0;-7.7042,4.1709,0;-5.2974,9.6426,0;-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;-15.6407,4.279,0;-.535,22.8077,0;-11.0013,-2.004,0;-12.882,-1.3236,0;-9.6473,.2691,0;-14.1736,.9855,0;-8.2934,2.5421,0;-15.4651,3.2946,0;-6.9394,4.8152,0;-4.9572,10.5829,0;-6.1746,5.4595,0;-.8752,21.8673,0;-4.6171,11.5233,0;-1.2153,20.9269,0;-4.2769,12.4637,0;-1.5555,19.9866,0;-3.9367,13.404,0;-1.8957,19.0462,0;-3.5965,14.3444,0;-2.2359,18.1059,0;-3.2564,15.2848,0;-2.576,17.1655,0;-2.9162,16.2251,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-5.5854,7.0882,0;-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;-1.007,4.7578,0;-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;-11.6783,-3.1405,0;-9.7663,-1.5298,0;-13.0888,-2.6302,0;-10.8823,-.2051,0;-12.6752,-.017,0;-8.4124,.7433,0;-14.3804,-.3211,0;-9.5283,2.0679,0;-13.9668,2.2921,0;-7.0584,3.0163,0;-15.6719,1.988,0;-8.1743,4.341,0;-5.7896,9.5548,0;-4.1609,8.9656,0;-.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;-15.1485,4.3668,0;-16.1329,4.1912,0;-15.7285,4.7713,0;-.0648,22.6376,0;-1.0052,22.9778,0;-.3649,23.2778,0;-10.6792,-2.3864,0;-11.3235,-1.6216,0;-12.3898,-1.2358,0;-13.3743,-1.4114,0;-9.3252,-.1133,0;-9.9695,.6515,0;-13.6813,1.0733,0;-14.6658,.8977,0;-7.9712,2.1597,0;-8.6155,2.9245,0;-14.9729,3.3824,0;-15.9573,3.2068,0;-6.6172,4.4328,0;-7.2615,5.1976,0;-4.487,10.4129,0;-5.4274,10.753,0;-6.4968,5.8419,0;-5.8525,5.0771,0;-1.3454,22.0374,0;-.405,21.6972,0;-4.1469,11.3532,0;-5.0872,11.6934,0;-1.6855,21.097,0;-.7452,20.7569,0;-3.8067,12.2936,0;-4.7471,12.6338,0;-2.0257,20.1567,0;-1.0853,19.8165,0;-3.4665,13.2339,0;-4.4069,13.5741,0;-2.3659,19.2163,0;-1.4255,18.8761,0;-3.1264,14.1743,0;-4.0667,14.5145,0;-2.706,18.2759,0;-1.7657,17.9358,0;-2.7862,15.1147,0;-3.7265,15.4548,0;-3.0462,17.3356,0;-2.1058,16.9954,0;-2.446,16.055,0;-3.3864,16.3952,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.4428,5.321,0;-2.678,5.9652,0;-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;
DuplicatesChEBI184766_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184766_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184766_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184766_s0_p7.sdf