CompChem-Database: details for selected entry

ChEBI186220_s0 (100768)

FormulaC43H86O13P2
MW873.09
InChIKeyDMYHJZLEBCGJRF-UDCODKPINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds143
Rotat_Bonds49
Unbranched_Chain20
Chiral_Centers3
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP13.5
logP11.6701
PSA214.97
MR236.614
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-879.11954
PM7_Total_Energy_ev-10643.05739
PM7_Electronic_Energy_ev-150956.88091
PM7_Dipole_Debye5.45052
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.093
PM7_LUMO_Energy_ev-0.808
PM7_COSMO_Area_square_ang753.3
PM7_COSMO_Volue_cubic_ang1223.71
PM7_Electron_Affinity_ev0.808
PM7_Ionization_Energy_ev10.093
PM7_Energy_Gap_ev9.285
PM7_Global_Hardness_ev4.6425
PM7_Global_Softness_ev0.2154011847065159
PM7_Chemical_Potential_ev-5.4505
PM7_Electronigativity_ev5.4505
PM7_Back_Donation_Energy_ev-1.160625
PM7_Electrophilicity_ev3.1995638395261174
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] 22-methyltricosanoate
SMILESC(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILESCC[C@H](CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)C
InChI1/C43H86O13P2/c1-5-39(4)31-27-23-20-21-24-28-32-42(45)52-36-41(37-55-58(50,51)54-35-40(44)34-53-57(47,48)49)56-43(46)33-29-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-26-30-38(2)3/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/f/h47-48,50H
InChI_3D1S/C43H86O13P2/c1-5-39(4)31-27-23-20-21-24-28-32-42(45)52-36-41(37-55-58(50,51)54-35-40(44)34-53-57(47,48)49)56-43(46)33-29-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-26-30-38(2)3/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/t39-,40+,41-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,23,22,24,21,25,20,26,19,27,18,28,17,29,15,16,14,31,30,12,13,32,33,10,11,34,35,7,8,38,39,36,37,40,41,43,42,1,2,48,44,45,46,49,50,47,51,52,54,56,55,53,57,58/E:(2,3)(47,48,49)(50,51)/F:3,4,5,6,9,23,22,24,21,25,20,26,19,27,18,28,17,29,15,16,14,31,30,12,13,32,33,10,11,34,35,7,8,38,39,36,37,40,41,43,42,1,2,48,44,45,49,50,46,51,47,52,54,56,55,53,57,58/E:(2,3)(47,48)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s30;s32;s33;;;;;s4s5s34;s6s9s35;s36s37;s38s39;d1;d2;;;s43;;;;s1s36;s2s42;s38;s37;s39;d46s49s50s54;d47s51s55s56;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;s48;s49;s50;s51;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-13.3301,-12.3564,0;-12.9641,-13.7224,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.4641,2.7321,0;-2.366,-2.0981,0;-3.9641,1.866,0;-2.866,-2.9641,0;-4.4641,1,0;-4.9641,.134,0;-5.4641,-.732,0;-5.9641,-1.5981,0;-6.4641,-2.4641,0;-6.9641,-3.3301,0;-7.4641,-4.1961,0;-7.9641,-5.0622,0;-8.4641,-5.9282,0;-8.9641,-6.7942,0;-9.4641,-7.6603,0;-9.9641,-8.5263,0;-10.4641,-9.3923,0;-3.366,-3.8301,0;-10.9641,-10.2583,0;-11.4641,-11.1244,0;-3.866,-4.6962,0;-11.9641,-11.9904,0;-4.366,-5.5622,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-12.4641,-12.8564,0;-4.866,-6.4282,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-13.0801,-11.9234,0;-13.5801,-12.7894,0;-13.7631,-12.1064,0;-13.3971,-13.4724,0;-12.5311,-13.9724,0;-13.2141,-14.1554,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-3.3971,3.8481,0;-2.7141,4.0311,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.0311,2.4821,0;-3.8971,2.9821,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-3.5311,1.616,0;-4.3971,2.116,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-4.0311,.75,0;-4.8971,1.25,0;-4.5311,-.116,0;-5.3971,.384,0;-5.0311,-.982,0;-5.8971,-.482,0;-5.5311,-1.8481,0;-6.3971,-1.3481,0;-6.8971,-2.2141,0;-6.0311,-2.7141,0;-7.3971,-3.0801,0;-6.5311,-3.5801,0;-7.8971,-3.9461,0;-7.0311,-4.4461,0;-8.3971,-4.8122,0;-7.5311,-5.3122,0;-8.8971,-5.6782,0;-8.0311,-6.1782,0;-9.3971,-6.5442,0;-8.5311,-7.0442,0;-9.8971,-7.4103,0;-9.0311,-7.9103,0;-10.3971,-8.2763,0;-9.5311,-8.7763,0;-10.8971,-9.1423,0;-10.0311,-9.6423,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-11.3971,-10.0083,0;-10.5311,-10.5083,0;-11.8971,-10.8744,0;-11.0311,-11.3744,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-12.3971,-11.7404,0;-11.5311,-12.2404,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-12.0311,-13.1064,0;-4.433,-6.6782,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;
DuplicatesChEBI186220_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186220_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186220_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186220_s0.sdf