CompChem-Database: details for selected entry

ChEBI186560_s0_p7 (101076)

FormulaC50H90O13P
MW930.23
InChIKeyCIRRTKJOYYTACY-GYVOATNENA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms155
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP11.28
logP10.5632
PSA219.32
MR259.302
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-823.13279
PM7_Total_Energy_ev-11379.52681
PM7_Electronic_Energy_ev-164594.24202
PM7_Dipole_Debye23.73709
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.152
PM7_LUMO_Energy_ev2.451
PM7_COSMO_Area_square_ang832.91
PM7_COSMO_Volue_cubic_ang1302.68
PM7_Electron_Affinity_ev-2.451
PM7_Ionization_Energy_ev6.152
PM7_Energy_Gap_ev8.603
PM7_Global_Hardness_ev4.3015
PM7_Global_Softness_ev0.2324770428920144
PM7_Chemical_Potential_ev-1.8505
PM7_Electronigativity_ev1.8505
PM7_Back_Donation_Energy_ev-1.075375
PM7_Electrophilicity_ev0.39804140997326515
OPENEYE_Name[(2~{R})-3-henicosanoyloxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C50H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,42,45-50,53-57H,3-11,13,15-17,19,21-24,26,28-41H2,1-2H3,(H,58,59)/p-1/fC50H90O13P/q-1
InChI_3D1S/C50H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,42,45-50,53-57H,3-11,13,15-17,19,21-24,26,28-41H2,1-2H3,(H,58,59)/b14-12-,20-18-,27-25-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,47,18,45,43,4,41,6,39,20,37,26,35,31,32,33,27,28,21,22,48,49,50,7,8,9,10,11,12,13,14,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22;s23s25;s24;s26;s27;s28s31;s30;s32;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;;s48s49;d7;d8;;s9;s10;s11;s12;s13;;s7s48;s8s50;s14;s49;d53s59s62s63;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;/rC:5.6482,13.1549,0;4.7079,13.4951,0;7.1778,14.4435,0;3.1783,12.2065,0;8.1182,14.1034,0;2.238,12.5467,0;-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;8.9961,9.181,0;-18.8636,23.0574,0;6.413,13.7992,0;3.9431,12.8508,0;8.2937,13.1189,0;1.4732,11.9024,0;-6.622,8.5266,0;-2.3507,8.6809,0;8.8205,10.1655,0;-18.2193,22.2926,0;8.4693,12.1344,0;.7084,11.2581,0;-7.2663,9.2914,0;-1.5859,9.3252,0;8.6449,11.15,0;-17.575,21.5279,0;-.0564,10.6138,0;-7.9106,10.0562,0;-.8212,9.9695,0;-16.9307,20.7631,0;-8.5549,10.821,0;-16.2864,19.9983,0;-9.1992,11.5857,0;-15.6421,19.2335,0;-9.8435,12.3505,0;-14.9978,18.4688,0;-10.4878,13.1153,0;-14.3535,17.704,0;-11.1321,13.8801,0;-13.7093,16.9392,0;-11.7764,14.6449,0;-13.065,16.1744,0;-12.4207,15.4096,0;-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;5.736,12.6627,0;4.6201,13.9873,0;7.09,14.9358,0;3.2661,11.7143,0;8.5005,14.4255,0;2.1502,13.0389,0;-.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;8.5039,9.0932,0;9.4883,9.2688,0;9.0839,8.6888,0;-19.246,22.7353,0;-18.4812,23.3796,0;-19.1857,23.4398,0;6.0909,14.1816,0;6.7352,13.4168,0;4.2652,12.4684,0;3.621,13.2332,0;7.8015,13.0311,0;8.786,13.2067,0;1.7953,11.52,0;1.151,12.2848,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.3127,10.2533,0;8.3283,10.0777,0;-17.8369,22.6148,0;-18.6017,21.9705,0;7.9771,12.0466,0;8.9616,12.2222,0;1.0305,10.8757,0;.3863,11.6405,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;9.1371,11.2378,0;8.1527,11.0622,0;-17.1926,21.85,0;-17.9574,21.2057,0;.2658,10.2314,0;-.3785,10.9962,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;-16.5483,21.0852,0;-17.3131,20.4409,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-15.904,20.3205,0;-16.6688,19.6762,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-15.2597,19.5557,0;-16.0245,18.9114,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-14.6154,18.7909,0;-15.3802,18.1466,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-11.5145,13.5579,0;-10.7497,14.2022,0;-13.3269,17.2613,0;-14.0916,16.617,0;-12.1588,14.3227,0;-11.394,14.967,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-12.8031,15.0875,0;-12.0383,15.7318,0;-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;
DuplicatesChEBI186560_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186560_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186560_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186560_s0_p7.sdf