CompChem-Database: details for selected entry

ChEBI183948_s0 (98696)

FormulaC47H79O14P
MW899.11
InChIKeyKKGCPLJFEXUDSC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers7
ONatoms14
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP6.79
logP7.9321
PSA231.85
MR242.904
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.89402
PM7_Total_Energy_ev-11152.11214
PM7_Electronic_Energy_ev-166244.86743
PM7_Dipole_Debye5.8269
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.393
PM7_LUMO_Energy_ev-0.571
PM7_COSMO_Area_square_ang699.77
PM7_COSMO_Volue_cubic_ang1212.11
PM7_Electron_Affinity_ev0.571
PM7_Ionization_Energy_ev9.393
PM7_Energy_Gap_ev8.822
PM7_Global_Hardness_ev4.411
PM7_Global_Softness_ev0.22670596236681026
PM7_Chemical_Potential_ev-4.982
PM7_Electronigativity_ev4.982
PM7_Back_Donation_Energy_ev-1.10275
PM7_Electrophilicity_ev2.8134577193380186
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},8~{Z})-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CCC=CCC)CC=CCC1C(O1)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC2C(C(C(C(C2O)O)O)O)O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC[C@@H]1O[C@H]1C/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/C47H79O14P/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/h6,8,12,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-5,7,9-11,13-14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H79O14P/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/h6,8,12,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-5,7,9-11,13-14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b8-6-,16-15-,19-12-,27-23-,28-25-/t37-,38-,39-,42-,43-,44-,45+,46-,47-/m0/s1
AuxInfo1/1/N:22,21,33,27,38,7,42,4,44,24,40,2,36,30,10,9,29,35,1,39,23,43,3,41,8,28,5,6,37,34,25,26,31,32,45,46,47,19,20,11,12,13,14,15,16,17,18,48,49,52,53,54,55,56,50,57,58,61,59,51,60,62/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:22,21,33,27,38,7,42,4,44,24,40,2,36,30,10,9,29,35,1,39,23,43,3,41,8,28,5,6,37,34,25,26,31,32,45,46,47,19,20,11,12,13,14,15,16,17,18,48,49,52,53,54,55,56,57,50,58,61,59,51,60,62/E:(43,44)(45,46)(51,52)(53,54)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;;w4;w6;;w9;;;;s13;s13;s14;s15;s16s17;;s19;;;s1s3;s2s4;s5s19;s6s20;s7s21;s8;s9;s10;s11;s12;s22;s28s32;s29;s30;s31;s33;s35;s36;s37;s38;s39s41;s40s42;;;s45s46;d11;d12;;s19s20;s13;s14;s15;s16;s17;;s11s45;s12s47;s18;s46;d50s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;2.8799,.6827,0;-3.9884,-7.675,0;3.0542,1.6674,0;5.7495,12.8957,0;4.7648,13.0701,0;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;-4.335,-9.6447,0;2.034,20.5896,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;1.9399,.3413,0;-4.1617,-8.6598,0;3.9942,2.0087,0;6.0908,11.9558,0;4.4234,14.01,0;8.1388,6.3161,0;5.8741,2.6914,0;2.3754,19.6496,0;4.9341,2.35,0;6.4321,11.0158,0;4.0821,14.9499,0;7.7975,7.2561,0;2.7167,18.7097,0;6.7735,10.0759,0;3.7408,15.8899,0;7.4562,8.196,0;3.0581,17.7698,0;7.1148,9.1359,0;3.3994,16.8298,0;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;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;3.2627,.361,0;-4.3716,-7.3537,0;2.6715,1.989,0;6.0711,13.2785,0;4.4431,12.6873,0;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;-3.8426,-9.7313,0;-4.8274,-9.5581,0;-4.4217,-10.1371,0;2.504,20.7602,0;1.5641,20.4189,0;1.8634,21.0595,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;4.1649,1.5387,0;3.8235,2.4787,0;5.6208,11.7851,0;6.5608,12.1264,0;4.8934,14.1807,0;3.9535,13.8393,0;8.6088,6.4868,0;7.6689,6.1455,0;5.7034,3.1614,0;6.0447,2.2214,0;1.9054,19.479,0;2.8454,19.8203,0;5.1048,1.8801,0;4.7635,2.82,0;5.9622,10.8451,0;6.9021,11.1865,0;4.5521,15.1206,0;3.6121,14.7793,0;8.2675,7.4267,0;7.3275,7.0854,0;2.2468,18.539,0;3.1867,18.8804,0;6.3035,9.9052,0;7.2434,10.2465,0;4.2107,16.0605,0;3.2708,15.7192,0;7.9261,8.3667,0;6.9862,8.0253,0;2.5881,17.5991,0;3.528,17.9404,0;6.6448,8.9653,0;7.5848,9.3066,0;3.8694,17.0005,0;2.9294,16.6591,0;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;
DuplicatesChEBI183948_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183948_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183948_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183948_s0.sdf