CompChem-Database: details for selected entry

ChEBI186384_s0 (100921)

FormulaC50H93O13P
MW933.25
InChIKeyIUGWAFYFKIYBNQ-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds157
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.19
logP10.7872
PSA219.32
MR259.776
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-791.64842
PM7_Total_Energy_ev-11418.20368
PM7_Electronic_Energy_ev-167037.2272
PM7_Dipole_Debye4.30685
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.605
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang846.35
PM7_COSMO_Volue_cubic_ang1296.2
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev9.605
PM7_Energy_Gap_ev9.194
PM7_Global_Hardness_ev4.597
PM7_Global_Softness_ev0.2175331738090059
PM7_Chemical_Potential_ev-5.008
PM7_Electronigativity_ev5.008
PM7_Back_Donation_Energy_ev-1.14925
PM7_Electrophilicity_ev2.7278729606264958
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=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)CCCCCCC/C=CCCCCCCCCC
InChI1/C50H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42,45-50,53-57H,3-19,23,25-41H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C50H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42,45-50,53-57H,3-19,23,25-41H2,1-2H3,(H,58,59)/b22-21-,24-20-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:14,13,22,21,30,29,38,37,45,44,47,40,42,32,34,24,26,16,18,2,4,3,17,1,25,15,33,23,41,31,46,39,43,35,36,27,28,19,20,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:14,13,22,21,30,29,38,37,45,44,47,40,42,32,34,24,26,16,18,2,4,3,17,1,25,15,33,23,41,31,46,39,43,35,36,27,28,19,20,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s7;s7;s8;s9;s10s11;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s35;s32;s33;s34;s36;s37s40;s38;s41s43;s42s45;;;s48s49;d5;d6;;s7;s8;s9;s10;s11;;s5s48;s6s50;s12;s49;d53s59s62s63;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s54;s55;s56;s57;s58;s59;/rC:-10.6489,13.3065,0;-10.3087,14.2469,0;5.0155,13.906,0;4.8399,14.8904,0;-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;-16.1073,21.1299,0;12.4877,21.3334,0;-10.0046,12.5417,0;-10.953,15.0116,0;4.2507,13.2617,0;5.6047,15.5347,0;-6.1388,7.953,0;-1.8675,8.1073,0;-15.463,20.3651,0;11.7229,20.6891,0;-9.3603,11.7769,0;-11.5973,15.7764,0;3.486,12.6174,0;6.3695,16.179,0;-6.7831,8.7178,0;-1.1027,8.7516,0;-14.8187,19.6003,0;10.9582,20.0448,0;-8.716,11.0122,0;-12.2416,16.5412,0;2.7212,11.9731,0;7.1343,16.8233,0;-7.4274,9.4826,0;-.3379,9.3959,0;-14.1745,18.8355,0;10.1934,19.4005,0;-8.0717,10.2474,0;-12.8859,17.306,0;1.9564,11.3288,0;7.899,17.4676,0;.4268,10.0402,0;-13.5302,18.0707,0;9.4286,18.7562,0;1.1916,10.6845,0;8.6638,18.1119,0;-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;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-.5238,4.1843,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-11.1411,13.2187,0;-9.8165,14.3347,0;5.4857,13.7359,0;4.3697,15.0605,0;-.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;-16.4897,20.8077,0;-15.7249,21.452,0;-16.4295,21.5123,0;12.1656,21.7158,0;12.8099,20.951,0;12.8701,21.6555,0;-9.6222,12.8639,0;-10.387,12.2196,0;-11.3354,14.6895,0;-10.5706,15.3338,0;4.5729,12.8793,0;3.9286,13.6441,0;5.9269,15.1524,0;5.2826,15.9171,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;-15.0806,20.6872,0;-15.8454,20.0429,0;12.0451,20.3067,0;11.4008,21.0715,0;-8.9779,12.0991,0;-9.7427,11.4548,0;-11.9797,15.4543,0;-11.2149,16.0986,0;3.8081,12.235,0;3.1638,12.9998,0;6.6916,15.7966,0;6.0473,16.5614,0;-7.1655,8.3957,0;-6.4007,9.04,0;-1.4249,9.134,0;-.7806,8.3692,0;-14.4364,19.9225,0;-15.2011,19.2782,0;11.2803,19.6624,0;10.636,20.4272,0;-8.3336,11.3343,0;-9.0984,10.69,0;-12.624,16.219,0;-11.8592,16.8633,0;3.0433,11.5907,0;2.399,12.3555,0;7.4564,16.4409,0;6.8121,17.2057,0;-7.8098,9.1605,0;-7.045,9.8047,0;-.6601,9.7783,0;-.0158,9.0135,0;-13.7921,19.1577,0;-14.5568,18.5134,0;10.5155,19.0181,0;9.8712,19.7829,0;-7.6893,10.5695,0;-8.4541,9.9252,0;-13.2683,16.9838,0;-12.5035,17.6281,0;2.2785,10.9464,0;1.6343,11.7112,0;8.2212,17.0852,0;7.5769,17.85,0;.1047,10.4226,0;.749,9.6578,0;-13.1478,18.3929,0;-13.9125,17.7486,0;9.1064,19.1386,0;9.7507,18.3738,0;1.5138,10.3021,0;.8695,11.0669,0;8.986,17.7295,0;8.3417,18.4943,0;-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;-.6116,4.6765,0;
DuplicatesChEBI186384_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186384_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186384_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186384_s0.sdf