CompChem-Database: details for selected entry

ChEBI191122_s0 (104984)

FormulaC47H83O14P
MW903.14
InChIKeyNDOQUEZIKVXCIA-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds146
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers7
ONatoms14
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP8.51
logP8.3801
PSA231.85
MR243.852
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-752.5979
PM7_Total_Energy_ev-11207.44206
PM7_Electronic_Energy_ev-153499.34223
PM7_Dipole_Debye5.17716
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.368
PM7_LUMO_Energy_ev-0.612
PM7_COSMO_Area_square_ang836.1
PM7_COSMO_Volue_cubic_ang1201.92
PM7_Electron_Affinity_ev0.612
PM7_Ionization_Energy_ev9.368
PM7_Energy_Gap_ev8.756
PM7_Global_Hardness_ev4.378
PM7_Global_Softness_ev0.2284148012791229
PM7_Chemical_Potential_ev-4.99
PM7_Electronigativity_ev4.99
PM7_Back_Donation_Energy_ev-1.0945
PM7_Electrophilicity_ev2.8437756966651437
OPENEYE_Name[(2~{S})-3-[hydroxy-[(2~{R},3~{S},5~{S},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-7-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCC1C(O1)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC2C(C(C(C(C2O)O)O)O)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC[C@@H]1O[C@H]1C/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/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b19-12-,27-23-,28-25-/t37-,38-,39-,42-,43-,44-,45+,46-,47-/m0/s1
AuxInfo1/1/N:18,17,27,26,32,31,34,29,36,22,38,5,40,42,44,43,41,39,2,37,19,35,1,33,6,23,3,4,30,28,20,21,24,25,45,46,47,15,16,7,8,9,10,11,12,13,14,48,49,52,53,54,55,56,50,57,58,61,59,51,60,62/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:18,17,27,26,32,31,34,29,36,22,38,5,40,42,44,43,41,39,2,37,19,35,1,33,6,23,3,4,30,28,20,21,24,25,45,46,47,15,16,7,8,9,10,11,12,13,14,48,49,52,53,54,55,56,57,50,58,61,59,51,60,62/E:(43,44)(45,46)(51,52)(53,54)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;;s9;s9;s10;s11;s12s13;;s15;;;s1s2;s3s15;s4s16;s5;s6;s7;s8;s17;s18;s23s25;s22;s24;s26s29;s27;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d7;d8;;s15s16;s9;s10;s11;s12;s13;;s7s45;s8s47;s14;s46;d50s57s60s61;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s52;s53;s54;s55;s56;s57;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;2.8799,.6827,0;-2.7023,-5.3629,0;3.0542,1.6674,0;8.4802,5.3762,0;6.814,3.0327,0;5.9557,-2.7701,0;6.9557,-2.7717,0;5.4521,-1.9061,0;7.4572,-1.9006,0;5.9536,-1.035,0;6.9587,-1.0278,0;;1,0,0;-3.5687,-10.2872,0;2.6774,21.3552,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.8756,-6.3477,0;3.9942,2.0087,0;8.1388,6.3161,0;5.8741,2.6914,0;-3.3954,-9.3023,0;3.0187,20.4152,0;4.9341,2.35,0;-3.0489,-7.3326,0;7.7975,7.2561,0;-3.2221,-8.3175,0;3.3601,19.4753,0;7.4562,8.196,0;3.7014,18.5353,0;7.1148,9.1359,0;4.0427,17.5954,0;6.7735,10.0759,0;4.3841,16.6555,0;6.4321,11.0158,0;4.7254,15.7155,0;6.0908,11.9558,0;5.0668,14.7756,0;5.7495,12.8957,0;5.4081,13.8356,0;8.1782,3.6707,0;8.8609,1.7908,0;8.5195,2.7307,0;9.4649,5.2018,0;6.9884,4.0174,0;9.8849,-1.029,0;.5,.8682,0;4.3125,-3.3723,0;6.6506,-4.495,0;4.109,-.7842,0;8.797,-3.0264,0;6.2485,.69,0;10.4835,.2522,0;7.8368,4.6106,0;7.5796,2.3894,0;8.6036,-.4304,0;9.2022,.8508,0;9.5435,-.0891,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;3.2627,.361,0;-3.0854,-5.0416,0;2.6715,1.989,0;6.0426,-3.2625,0;7.4256,-2.9426,0;5.0701,-2.2287,0;7.8411,-1.5802,0;5.4832,-.8655,0;6.8703,-.5357,0;-.47,.1707,0;1.0866,-.4924,0;-3.0763,-10.3739,0;-4.0612,-10.2006,0;-3.6554,-10.7796,0;3.1474,21.5258,0;2.2074,21.1845,0;2.5067,21.8251,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;4.1649,1.5387,0;3.8235,2.4787,0;8.6088,6.4868,0;7.6689,6.1455,0;5.7034,3.1614,0;6.0447,2.2214,0;-3.8879,-9.2157,0;-2.903,-9.389,0;2.5488,20.2445,0;3.4887,20.5859,0;5.1048,1.8801,0;4.7635,2.82,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;8.2675,7.4267,0;7.3275,7.0854,0;-3.7146,-8.2308,0;-2.7297,-8.4041,0;2.8901,19.3046,0;3.83,19.6459,0;7.9261,8.3667,0;6.9862,8.0253,0;3.2314,18.3647,0;4.1714,18.706,0;7.5848,9.3066,0;6.6448,8.9653,0;3.5728,17.4247,0;4.5127,17.7661,0;7.2434,10.2465,0;6.3035,9.9052,0;3.9141,16.4848,0;4.8541,16.8261,0;6.9021,11.1865,0;5.9622,10.8451,0;4.2555,15.5448,0;5.1954,15.8862,0;6.5608,12.1264,0;5.6208,11.7851,0;4.5968,14.6049,0;5.5367,14.9462,0;6.2194,13.0664,0;5.2795,12.725,0;4.9381,13.665,0;5.8781,14.0063,0;8.6481,3.8413,0;7.7082,3.5,0;8.3909,1.6201,0;9.3308,1.9615,0;8.9895,2.9014,0;4.2268,-3.8649,0;7.0334,-4.8166,0;3.6395,-.9563,0;9.267,-2.8558,0;5.8639,1.0094,0;10.8663,-.0694,0;
DuplicatesChEBI191122_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191122_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191122_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191122_s0.sdf