CompChem-Database: details for selected entry

ChEBI185539_s0 (100163)

FormulaC43H85O10P
MW793.11
InChIKeyDXADXZYAXUCWRB-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers3
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.84
logP11.5531
PSA158.63
MR225.704
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-674.75716
PM7_Total_Energy_ev-9565.02914
PM7_Electronic_Energy_ev-120194.80221
PM7_Dipole_Debye4.22369
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.086
PM7_LUMO_Energy_ev-0.541
PM7_COSMO_Area_square_ang821.79
PM7_COSMO_Volue_cubic_ang1126.73
PM7_Electron_Affinity_ev0.541
PM7_Ionization_Energy_ev10.086
PM7_Energy_Gap_ev9.545
PM7_Global_Hardness_ev4.7725
PM7_Global_Softness_ev0.20953378732320588
PM7_Chemical_Potential_ev-5.3135
PM7_Electronigativity_ev5.3135
PM7_Back_Donation_Energy_ev-1.193125
PM7_Electrophilicity_ev2.9579132792037717
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-(10-methylundecanoyloxy)ethyl] (22~{R})-22-methyltetracosanoate
SMILESC(=O)(CCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
Canonical_SMILESOC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCC(C)C)O)O
InChI1/C43H85O10P/c1-5-39(4)31-27-23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-29-33-43(47)53-41(37-52-54(48,49)51-35-40(45)34-44)36-50-42(46)32-28-24-21-20-22-26-30-38(2)3/h38-41,44-45H,5-37H2,1-4H3,(H,48,49)/f/h48H
InChI_3D1S/C43H85O10P/c1-5-39(4)31-27-23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-29-33-43(47)53-41(37-52-54(48,49)51-35-40(45)34-44)36-50-42(46)32-28-24-21-20-22-26-30-38(2)3/h38-41,44-45H,5-37H2,1-4H3,(H,48,49)/t39-,40+,41-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,23,22,24,21,25,20,26,19,27,18,28,17,29,15,16,14,30,31,12,13,32,33,10,11,34,35,7,8,36,38,37,39,40,41,42,43,1,2,47,48,44,45,46,49,50,52,53,51,54/E:(2,3)(48,49)/F:3,4,5,6,9,23,22,24,21,25,20,26,19,27,18,28,17,29,15,16,14,30,31,12,13,32,33,10,11,34,35,7,8,36,38,37,39,40,41,42,43,1,2,47,48,44,45,49,46,50,52,53,51,54/E:(2,3)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s16;s29;s30;s31;s32;s33;;;;;s4s5s34;s6s9s35;s36s38;s37s39;d1;d2;;s36;s42;;s1s37;s2s43;s38;s39;d46s49s52s53;s3;s3;s3;s4;s4;s4;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;s41;s42;s43;s47;s48;s49;/rC:;-1.2321,2.5981,0;-11.7321,-15.5885,0;-5.366,-7.2942,0;-5,-8.6603,0;-12.9641,-13.7224,0;-.5,-.866,0;-2.0981,3.0981,0;-12.5981,-15.0885,0;-1,-1.7321,0;-2.5981,2.2321,0;-1.5,-2.5981,0;-3.0981,1.366,0;-2,-3.4641,0;-3.5981,.5,0;-2.5,-4.3301,0;-4.0981,-.366,0;-4.5981,-1.2321,0;-5.0981,-2.0981,0;-5.5981,-2.9641,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;-7.0981,-5.5622,0;-7.5981,-6.4282,0;-8.0981,-7.2942,0;-8.5981,-8.1603,0;-9.0981,-9.0263,0;-9.5981,-9.8923,0;-10.0981,-10.7583,0;-3,-5.1962,0;-10.5981,-11.6244,0;-3.5,-6.0622,0;-11.0981,-12.4904,0;-4,-6.9282,0;-11.5981,-13.3564,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-4.5,-7.7942,0;-12.0981,-14.2224,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-11.9821,-16.0215,0;-11.4821,-15.1554,0;-11.299,-15.8385,0;-5.116,-6.8612,0;-5.616,-7.7272,0;-5.799,-7.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-12.7141,-13.2894,0;-13.2141,-14.1554,0;-13.3971,-13.4724,0;-.933,-.616,0;-.067,-1.116,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-13.0311,-14.8385,0;-12.8481,-15.5215,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-6.5311,-3.5801,0;-5.6651,-4.0801,0;-7.0311,-4.4462,0;-6.1651,-4.9462,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-12.0311,-13.1064,0;-11.1651,-13.6064,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-4.067,-8.0442,0;-11.6651,-14.4724,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
DuplicatesChEBI185539_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185539_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185539_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185539_s0.sdf