CompChem-Database: details for selected entry

ChEBI187806_s0 (102206)

FormulaC49H95O10P
MW875.26
InChIKeyRDFIGWSPHSBSEH-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds154
Rotat_Bonds53
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP16.23
logP13.9579
PSA158.63
MR254.072
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-685.09659
PM7_Total_Energy_ev-10437.15046
PM7_Electronic_Energy_ev-141207.04421
PM7_Dipole_Debye3.6557
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.683
PM7_LUMO_Energy_ev-0.577
PM7_COSMO_Area_square_ang906.38
PM7_COSMO_Volue_cubic_ang1259.45
PM7_Electron_Affinity_ev0.577
PM7_Ionization_Energy_ev9.683
PM7_Energy_Gap_ev9.106
PM7_Global_Hardness_ev4.553
PM7_Global_Softness_ev0.21963540522732264
PM7_Chemical_Potential_ev-5.13
PM7_Electronigativity_ev5.13
PM7_Back_Donation_Energy_ev-1.13825
PM7_Electrophilicity_ev2.8900614979134636
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-henicosanoyloxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C49H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,46-47,50-51H,3-20,22,24-45H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C49H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,46-47,50-51H,3-20,22,24-45H2,1-2H3,(H,54,55)/b23-21-/t46-,47+/m0/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,42,2,43,1,41,7,39,13,37,19,35,25,33,31,27,28,21,22,15,16,9,10,44,46,45,47,48,49,3,4,53,54,50,51,52,55,56,58,59,57,60/E:(54,55)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,42,2,43,1,41,7,39,13,37,19,35,25,33,31,27,28,21,22,15,16,9,10,44,46,45,47,48,49,3,4,53,54,50,51,55,52,56,58,59,57,60/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;;;s44s46;s45s47;d3;d4;;s44;s48;;s3s45;s4s49;s46;s47;d52s55s58s59;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s49;s53;s54;s55;/rC:;-.5,-.866,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;12.5526,21.5263,0;-.5,.866,0;0,-1.7321,0;-3.9019,12.0263,0;-4.5,7.7942,0;4,-8.6603,0;11.6865,21.0263,0;-1,1.7321,0;.5,-2.5981,0;-3.0359,12.5263,0;-4,6.9282,0;3.5,-7.7942,0;10.8205,20.5263,0;-1.5,2.5981,0;1,-3.4641,0;-2.1699,13.0263,0;-3.5,6.0622,0;3,-6.9282,0;9.9545,20.0263,0;-2,3.4641,0;1.5,-4.3301,0;-1.3038,13.5263,0;-3,5.1962,0;2.5,-6.0622,0;9.0885,19.5263,0;-2.5,4.3301,0;2,-5.1962,0;-.4378,14.0263,0;8.2224,19.0263,0;.4282,14.5263,0;7.3564,18.5263,0;1.2942,15.0263,0;6.4904,18.0263,0;2.1603,15.5263,0;5.6244,17.5263,0;3.0263,16.0263,0;4.7583,17.0263,0;3.8923,16.5263,0;-7.0981,4.5622,0;-5.634,10.0263,0;-8.0981,6.2942,0;-7.366,9.0263,0;-7.5981,5.4282,0;-6.5,9.5263,0;-5.634,12.0263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-6.5981,3.6962,0;-8.4641,4.9282,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-8.5981,7.1603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;12.8026,21.0933,0;12.3026,21.9593,0;12.9856,21.7763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.1519,12.4593,0;-3.6519,11.5933,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;11.4365,21.4593,0;11.9365,20.5933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.2859,12.9593,0;-2.7859,12.0933,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;10.5705,20.9593,0;11.0705,20.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4199,13.4593,0;-1.9199,12.5933,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;9.7045,20.4593,0;10.2045,19.5933,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.5538,13.9593,0;-1.0538,13.0933,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;9.3385,19.0933,0;8.8385,19.9593,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-.6878,14.4593,0;-.1878,13.5933,0;8.4724,18.5933,0;7.9724,19.4593,0;.1782,14.9593,0;.6782,14.0933,0;7.6064,18.0933,0;7.1064,18.9593,0;1.0442,15.4593,0;1.5442,14.5933,0;6.7404,17.5933,0;6.2404,18.4593,0;1.9103,15.9593,0;2.4103,15.0933,0;5.8744,17.0933,0;5.3744,17.9593,0;2.7763,16.4593,0;3.2763,15.5933,0;5.0083,16.5933,0;4.5083,17.4593,0;3.6423,16.9593,0;4.1423,16.0933,0;-6.6651,4.8122,0;-7.5311,4.3122,0;-5.884,10.4593,0;-5.384,9.5933,0;-8.5311,6.0442,0;-7.6651,6.5442,0;-7.116,8.5933,0;-7.616,9.4593,0;-7.1651,5.6782,0;-6.75,9.9593,0;-6.0981,3.6962,0;-8.4641,4.4282,0;-10.0981,8.8923,0;
DuplicatesChEBI187806_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187806_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187806_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187806_s0.sdf