CompChem-Database: details for selected entry

ChEBI187531_s0_p7 (101948)

FormulaC49H84O12P
MW896.17
InChIKeyCPWBMXQIYVQUOY-PVYLEYBPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP9.39
logP9.9745
PSA202.25
MR252.873
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-689.98954
PM7_Total_Energy_ev-10877.42168
PM7_Electronic_Energy_ev-151474.81097
PM7_Dipole_Debye22.48436
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.029
PM7_LUMO_Energy_ev2.378
PM7_COSMO_Area_square_ang832.99
PM7_COSMO_Volue_cubic_ang1253.36
PM7_Electron_Affinity_ev-2.378
PM7_Ionization_Energy_ev6.029
PM7_Energy_Gap_ev8.407
PM7_Global_Hardness_ev4.2035
PM7_Global_Softness_ev0.23789699060306888
PM7_Chemical_Potential_ev-1.8255
PM7_Electronigativity_ev1.8255
PM7_Back_Donation_Energy_ev-1.050875
PM7_Electrophilicity_ev0.39638994290472224
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-octadecoxy-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(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[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/C49H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42,44-49,51-55H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/p-1/fC49H84O12P/q-1
InChI_3D1S/C49H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42,44-49,51-55H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t42-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:20,21,27,30,11,31,9,32,25,33,7,34,5,35,23,36,3,37,1,38,22,2,4,24,39,6,40,8,41,26,42,10,43,12,44,28,45,29,46,47,48,49,13,14,15,16,17,18,19,50,52,53,54,55,56,51,57,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)(56,57)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s14;s14;s15;s16;s17s18;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s20;s12;s13s28;s21;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;;;s47s48;d13;;s14;s15;s16;s17;s18;;s13s49;s19;s46s47;s48;d51s57s59s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;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;s52;s53;s54;s55;s56;/rC:7.0718,12.2412,0;5.5423,10.9526,0;6.8962,13.2256,0;4.6019,11.2928,0;5.0155,13.906,0;3.0723,10.0042,0;4.8399,14.8905,0;2.132,10.3443,0;2.9592,15.5708,0;.6024,9.0558,0;2.7836,16.5553,0;-.3379,9.3959,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.9029,17.2356,0;-16.1073,21.1299,0;6.307,11.5969,0;5.9559,13.5658,0;3.8371,10.6485,0;3.8996,15.2306,0;1.3672,9.7001,0;1.8432,16.8954,0;-1.1027,8.7516,0;-1.8675,8.1073,0;-15.463,20.3651,0;-14.8188,19.6003,0;-14.1745,18.8355,0;-13.5302,18.0707,0;-12.8859,17.306,0;-12.2416,16.5412,0;-11.5973,15.7764,0;-10.953,15.0116,0;-10.3087,14.2469,0;-9.6644,13.4821,0;-9.0201,12.7173,0;-8.3758,11.9525,0;-7.7315,11.1877,0;-7.0872,10.423,0;-6.4429,9.6582,0;-5.7986,8.8934,0;-5.1543,8.1286,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-2.4567,6.4786,0;-.6443,2.7752,0;-4.5101,7.3639,0;-1.9329,4.3047,0;-1.2886,3.54,0;7.542,12.0711,0;5.6301,10.4604,0;7.2786,13.5478,0;4.5141,11.785,0;4.6331,13.5838,0;3.1601,9.5119,0;5.2223,15.2126,0;2.0442,10.8366,0;2.5768,15.2486,0;.6902,8.5635,0;3.166,16.8774,0;-.4257,9.8882,0;-.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;.7328,16.7654,0;1.073,17.7058,0;.4327,17.4057,0;-16.4897,20.8077,0;-15.725,21.452,0;-16.4295,21.5122,0;6.6292,11.2145,0;5.9849,11.9793,0;5.7858,13.0956,0;6.126,14.036,0;4.1593,10.2661,0;3.515,11.0309,0;3.7295,14.7604,0;4.0696,15.7008,0;1.6894,9.3177,0;1.0451,10.0824,0;1.6732,16.4252,0;2.0133,17.3656,0;-.7806,8.3692,0;-1.4249,9.134,0;-2.1896,8.4897,0;-1.5453,7.725,0;-15.0807,20.6872,0;-15.8454,20.0429,0;-14.4364,19.9224,0;-15.2011,19.2782,0;-13.7921,19.1577,0;-14.5568,18.5134,0;-13.1478,18.3929,0;-13.9126,17.7486,0;-12.5035,17.6281,0;-13.2683,16.9838,0;-11.8592,16.8633,0;-12.624,16.219,0;-11.2149,16.0986,0;-11.9797,15.4543,0;-10.5706,15.3338,0;-11.3354,14.6895,0;-9.9263,14.569,0;-10.6911,13.9247,0;-9.282,13.8042,0;-10.0468,13.1599,0;-8.6377,13.0394,0;-9.4025,12.3952,0;-7.9934,12.2747,0;-8.7582,11.6304,0;-7.3491,11.5099,0;-8.1139,10.8656,0;-6.7048,10.7451,0;-7.4696,10.1008,0;-6.0605,9.9803,0;-6.8253,9.336,0;-5.4163,9.2156,0;-6.181,8.5713,0;-4.772,8.4508,0;-5.5367,7.8065,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI187531_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p7.sdf