CompChem-Database: details for selected entry

ChEBI185931_s0_p7 (100513)

FormulaC49H74O13P
MW902.09
InChIKeyLOXBFDFXXLHXHS-VOFLJBJVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds138
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP5.8
logP8.6051
PSA219.32
MR251.177
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-644.35572
PM7_Total_Energy_ev-11035.23384
PM7_Electronic_Energy_ev-159299.51556
PM7_Dipole_Debye16.14181
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.283
PM7_LUMO_Energy_ev2.501
PM7_COSMO_Area_square_ang752.64
PM7_COSMO_Volue_cubic_ang1174.21
PM7_Electron_Affinity_ev-2.501
PM7_Ionization_Energy_ev6.283
PM7_Energy_Gap_ev8.784
PM7_Global_Hardness_ev4.392
PM7_Global_Softness_ev0.22768670309653916
PM7_Chemical_Potential_ev-1.891
PM7_Electronigativity_ev1.891
PM7_Back_Donation_Energy_ev-1.098
PM7_Electrophilicity_ev0.4070902777777778
OPENEYE_Name[(2~{R})-2,3-bis[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=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/C49H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44-49,52-56H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/p-1/fC49H74O13P/q-1
InChI_3D1S/C49H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44-49,52-56H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:29,30,39,40,17,18,13,14,35,36,9,10,5,6,31,32,1,2,3,4,33,34,7,8,11,12,37,38,15,16,19,20,41,42,45,46,43,44,47,48,49,21,22,23,24,25,26,27,28,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;s23;s23;s24;s25;s26s27;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s29;s18s30;s19;s20;s21;s22;s41s43;s42s44;;;s47s48;d21;d22;;s23;s24;s25;s26;s27;;s21s47;s22s49;s28;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;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;s53;s54;s55;s56;s57;/rC:-9.6284,16.1276,0;5.1911,12.9215,0;-9.9685,15.1872,0;5.3667,11.9371,0;-10.9169,17.6571,0;3.3104,13.6019,0;-8.6799,13.6577,0;3.8371,10.6485,0;-11.9014,17.4816,0;3.1348,14.5863,0;-9.0201,12.7173,0;2.8968,10.9886,0;-13.19,19.0111,0;1.2541,15.2667,0;-7.7315,11.1877,0;1.3672,9.7001,0;-14.1745,18.8355,0;1.0785,16.2511,0;-8.0717,10.2474,0;.4268,10.0402,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.463,20.3651,0;-.8023,16.9315,0;-10.2726,16.8924,0;4.2507,13.2617,0;-9.3242,14.4224,0;4.6019,11.2928,0;-12.5457,18.2463,0;2.1944,14.9265,0;-8.3758,11.9525,0;2.132,10.3443,0;-14.8188,19.6003,0;.1381,16.5913,0;-7.4274,9.4826,0;-.3379,9.3959,0;-6.1388,7.953,0;-1.8675,8.1073,0;-6.7831,8.7178,0;-1.1027,8.7516,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-5.8347,6.2479,0;-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;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-9.1361,16.2154,0;5.5735,13.2437,0;-10.4608,15.0994,0;5.8369,11.767,0;-10.7469,18.1273,0;2.928,13.2797,0;-8.1877,13.7455,0;3.9249,10.1562,0;-12.0715,17.0114,0;3.5172,14.9085,0;-9.5123,12.6295,0;2.809,11.4809,0;-13.0199,19.4813,0;.8717,14.9445,0;-7.2393,11.2755,0;1.455,9.2078,0;-14.3445,18.3653,0;1.4609,16.5733,0;-8.5639,10.1596,0;.339,10.5325,0;-.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;-15.0807,20.6872,0;-15.8454,20.0429,0;-15.7852,20.7475,0;-.9723,16.4613,0;-.6322,17.4017,0;-1.2724,17.1016,0;-9.8903,17.2145,0;-10.655,16.5702,0;4.0806,12.7915,0;4.4208,13.7319,0;-8.9418,14.7446,0;-9.7066,14.1003,0;4.924,10.9104,0;4.2798,11.6752,0;-12.1633,18.5685,0;-12.9281,17.9242,0;2.0243,14.4563,0;2.3645,15.3967,0;-7.9934,12.2747,0;-8.7582,11.6304,0;2.4541,9.962,0;1.8098,10.7267,0;-14.4364,19.9225,0;-15.2011,19.2782,0;-.032,16.1211,0;.3082,17.0615,0;-7.045,9.8047,0;-7.8098,9.1605,0;-.0158,9.0135,0;-.6601,9.7783,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;-6.4007,9.04,0;-7.1655,8.3957,0;-.7806,8.3692,0;-1.4249,9.134,0;-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;
DuplicatesChEBI185931_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185931_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185931_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185931_s0_p7.sdf