CompChem-Database: details for selected entry

ChEBI187401_s0 (101825)

FormulaC50H80O13P2
MW951.12
InChIKeyMDKOULQPFUGESH-DKZRMKNFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds144
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.08
logP12.449
PSA214.97
MR265.523
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-677.52946
PM7_Total_Energy_ev-11415.51976
PM7_Electronic_Energy_ev-168544.89306
PM7_Dipole_Debye4.83978
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.533
PM7_LUMO_Energy_ev-0.571
PM7_COSMO_Area_square_ang751.98
PM7_COSMO_Volue_cubic_ang1317.27
PM7_Electron_Affinity_ev0.571
PM7_Ionization_Energy_ev9.533
PM7_Energy_Gap_ev8.962
PM7_Global_Hardness_ev4.481
PM7_Global_Softness_ev0.2231644722160232
PM7_Chemical_Potential_ev-5.052
PM7_Electronigativity_ev5.052
PM7_Back_Donation_Energy_ev-1.12025
PM7_Electrophilicity_ev2.847880383842892
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C50H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)59-45-48(46-62-65(57,58)61-44-47(51)43-60-64(54,55)56)63-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,35-38,47-48,51H,3-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,57,58)(H2,54,55,56)/f/h54-55,57H
InChI_3D1S/C50H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)59-45-48(46-62-65(57,58)61-44-47(51)43-60-64(54,55)56)63-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,35-38,47-48,51H,3-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
AuxInfo1/1/N:23,24,39,40,43,44,41,42,35,36,19,20,15,16,31,32,11,12,7,8,27,28,3,4,1,2,25,26,5,6,9,10,29,30,13,14,17,18,33,34,37,38,47,48,45,46,50,49,21,22,55,51,52,53,56,57,54,58,59,61,63,62,60,64,65/E:(54,55,56)(57,58)/F:23,24,39,40,43,44,41,42,35,36,19,20,15,16,31,32,11,12,7,8,27,28,3,4,1,2,25,26,5,6,9,10,29,30,13,14,17,18,33,34,37,38,47,48,45,46,50,49,21,22,55,51,52,56,57,53,58,54,59,61,63,62,60,64,65/E:(54,55)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17;s18;s19;s20;s21s33;s22s34;s23;s24;s35;s36;s39s41;s40s42;;;;;s45s46;s47s48;d21;d22;;;s50;;;;s21s45;s22s49;s47;s46;s48;d53s56s57s61;d54s58s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;s50;s55;s56;s57;s58;/rC:;2.6603,12.6603,0;-.5,-.866,0;3.5263,12.1603,0;-1,1.7321,0;.9282,11.6603,0;.5,-2.5981,0;5.2583,13.1603,0;-2,1.7321,0;.0622,12.1603,0;0,-3.4641,0;6.1244,12.6603,0;-3,3.4641,0;-1.6699,11.1603,0;1,-5.1962,0;7.8564,13.6603,0;-4,3.4641,0;-1.6699,10.1603,0;2,-5.1962,0;8.7224,13.1603,0;-5.5,6.0622,0;-4.2679,8.6603,0;4.5,-9.5263,0;13.0526,15.6603,0;-.5,.866,0;1.7942,12.1603,0;0,-1.7321,0;4.3923,12.6603,0;-2.5,2.5981,0;-.8038,11.6603,0;.5,-4.3301,0;6.9904,13.1603,0;-4.5,4.3301,0;-2.5359,9.6603,0;2.5,-6.0622,0;9.5885,13.6603,0;-5,5.1962,0;-3.4019,9.1603,0;4,-8.6603,0;12.1865,15.1603,0;3,-6.9282,0;10.4545,14.1603,0;3.5,-7.7942,0;11.3205,14.6603,0;-5.5,7.7942,0;-6.5,9.5263,0;-10.9641,9.2583,0;-9.2321,10.2583,0;-6,8.6603,0;-10.0981,9.7583,0;-6.5,6.0622,0;-4.2679,7.6603,0;-13.5622,7.7583,0;-6.634,11.7583,0;-9.5981,8.8923,0;-12.1962,7.3923,0;-13.1962,9.1244,0;-8,12.1244,0;-5,6.9282,0;-5.134,9.1603,0;-11.8301,8.7583,0;-7,10.3923,0;-8.366,10.7583,0;-12.6962,8.2583,0;-7.5,11.2583,0;.5,0,0;2.6603,13.1603,0;-1,-.866,0;3.5263,11.6603,0;-.75,2.1651,0;.9282,11.1603,0;1,-2.5981,0;5.2583,13.6603,0;-2.25,1.299,0;.0622,12.6603,0;-.5,-3.4641,0;6.1244,12.1603,0;-2.75,3.8971,0;-2.1029,11.4103,0;.75,-5.6292,0;7.8564,14.1603,0;-4.25,3.0311,0;-1.2369,9.9103,0;2.25,-4.7631,0;8.7224,12.6603,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;12.8026,16.0933,0;13.3026,15.2272,0;13.4856,15.9103,0;-.067,1.116,0;-.933,.616,0;2.0442,11.7272,0;1.5442,12.5933,0;.433,-1.4821,0;-.433,-1.9821,0;4.1423,13.0933,0;4.6423,12.2272,0;-2.067,2.8481,0;-2.933,2.3481,0;-1.0538,12.0933,0;-.5538,11.2272,0;.067,-4.5801,0;.933,-4.0801,0;6.7404,13.5933,0;7.2404,12.7272,0;-4.067,4.5801,0;-4.933,4.0801,0;-2.7859,10.0933,0;-2.2859,9.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;9.3385,14.0933,0;9.8385,13.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;-3.1519,8.7272,0;-3.6519,9.5933,0;4.433,-8.4103,0;3.567,-8.9103,0;12.4365,14.7272,0;11.9365,15.5933,0;2.567,-7.1782,0;3.433,-6.6782,0;10.2045,14.5933,0;10.7045,13.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;11.5705,14.2272,0;11.0705,15.0933,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-11.2141,9.6913,0;-10.7141,8.8253,0;-8.9821,9.8253,0;-9.4821,10.6913,0;-6.433,8.4103,0;-10.3481,10.1913,0;-9.8481,8.4593,0;-12.4462,6.9593,0;-12.9462,9.5574,0;-7.75,12.5574,0;
DuplicatesChEBI187401_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187401_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187401_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187401_s0.sdf