CompChem-Database: details for selected entry

ChEBI185267_s0 (99911)

FormulaC41H78O17P2
MW905
InChIKeyPVSPUBLWCTXHDH-JZOHUPIHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds137
Rotat_Bonds49
Unbranched_Chain7
Chiral_Centers2
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP9.87
logP8.9665
PSA256.57
MR229.493
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1012.3136
PM7_Total_Energy_ev-11469.89017
PM7_Electronic_Energy_ev-164588.0533
PM7_Dipole_Debye10.4441
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.71
PM7_LUMO_Energy_ev-0.93
PM7_COSMO_Area_square_ang726.82
PM7_COSMO_Volue_cubic_ang1226.67
PM7_Electron_Affinity_ev0.93
PM7_Ionization_Energy_ev9.71
PM7_Energy_Gap_ev8.78
PM7_Global_Hardness_ev4.39
PM7_Global_Softness_ev0.22779043280182232
PM7_Chemical_Potential_ev-5.32
PM7_Electronigativity_ev5.32
PM7_Back_Donation_Energy_ev-1.0975
PM7_Electrophilicity_ev3.223507972665148
OPENEYE_Name[(2~{R})-3-[[3-[[(2~{R})-2,3-di(octanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
SMILESC(=O)(CCCCCCC)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC)O)OC(=O)CCCCCCC
Canonical_SMILESCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC)O)O)O)COC(=O)CCCCCCC
InChI1/C41H78O17P2/c1-5-9-13-17-21-25-38(43)51-31-36(57-40(45)27-23-19-15-11-7-3)33-55-59(47,48)53-29-35(42)30-54-60(49,50)56-34-37(58-41(46)28-24-20-16-12-8-4)32-52-39(44)26-22-18-14-10-6-2/h35-37,42H,5-34H2,1-4H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D1S/C41H78O17P2/c1-5-9-13-17-21-25-38(43)51-31-36(57-40(45)27-23-19-15-11-7-3)33-55-59(47,48)53-29-35(42)30-54-60(49,50)56-34-37(58-41(46)28-24-20-16-12-8-4)32-52-39(44)26-22-18-14-10-6-2/h35-37,42H,5-34H2,1-4H3,(H,47,48)(H,49,50)/t36-,37-/m1/s1
AuxInfo1/1/N:5,6,7,8,13,14,15,16,21,22,23,24,29,30,31,32,25,26,27,28,17,18,19,20,9,10,11,12,37,38,33,34,35,36,41,39,40,1,2,3,4,48,42,43,44,45,46,49,47,50,51,52,57,58,55,56,53,54,59,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41)(43,44)(45,46)(47,48,49,50)(51,52)(53,54)(55,56)(57,58)(59,60)/gE:(1,2)/F:5,6,7,8,13,14,15,16,21,22,23,24,29,30,31,32,25,26,27,28,17,18,19,20,9,10,11,12,37,38,33,34,35,36,41,39,40,1,2,3,4,48,42,43,44,45,49,46,50,47,51,52,57,58,55,56,53,54,59,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41)(43,44)(45,46)(47,49)(48,50)(51,52)(53,54)(55,56)(57,58)(59,60)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22s26;s23s27;s24s28;;;;;;;s33s35;s34s36;s37s38;d1;d2;d3;d4;;;s41;;;s1s33;s2s34;s3s39;s4s40;s35;s36;s37;s38;d46s49s55s57;d47s50s56s58;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s40;s41;s48;s49;s50;/rC:;-11,6,0;-1.634,2.366,0;-9.366,8.366,0;-3.5,-6.0622,0;-18,6,0;-1.634,9.366,0;-9.366,15.366,0;-.5,-.866,0;-12,6,0;-1.634,3.366,0;-9.366,9.366,0;-3,-5.1962,0;-17,6,0;-1.634,8.366,0;-9.366,14.366,0;-1,-1.7321,0;-13,6,0;-1.634,4.366,0;-9.366,10.366,0;-2.5,-4.3301,0;-16,6,0;-1.634,7.366,0;-9.366,13.366,0;-1.5,-2.5981,0;-14,6,0;-1.634,5.366,0;-9.366,11.366,0;-2,-3.4641,0;-15,6,0;-1.634,6.366,0;-9.366,12.366,0;-1.5,.866,0;-9.5,6.866,0;-3.5,.866,0;-7.5,6.866,0;-5.5,2.866,0;-5.5,4.866,0;-2.5,.866,0;-8.5,6.866,0;-5.5,3.866,0;1,0,0;-10.5,5.134,0;-.7679,1.866,0;-10.2321,7.866,0;-5.5,-.134,0;-5.5,7.866,0;-6.5,3.866,0;-6.5,.866,0;-4.5,6.866,0;-.5,.866,0;-10.5,6.866,0;-2.5,1.866,0;-8.5,7.866,0;-4.5,.866,0;-6.5,6.866,0;-5.5,1.866,0;-5.5,5.866,0;-5.5,.866,0;-5.5,6.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-18,5.5,0;-18,6.5,0;-18.5,6,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-9.866,15.366,0;-8.866,15.366,0;-9.366,15.866,0;-.933,-.616,0;-.067,-1.116,0;-12,5.5,0;-12,6.5,0;-1.134,3.366,0;-2.134,3.366,0;-9.866,9.366,0;-8.866,9.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-17,6.5,0;-17,5.5,0;-1.134,8.366,0;-2.134,8.366,0;-8.866,14.366,0;-9.866,14.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-13,5.5,0;-13,6.5,0;-1.134,4.366,0;-2.134,4.366,0;-9.866,10.366,0;-8.866,10.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-16,6.5,0;-16,5.5,0;-2.134,7.366,0;-1.134,7.366,0;-8.866,13.366,0;-9.866,13.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-14,5.5,0;-14,6.5,0;-1.134,5.366,0;-2.134,5.366,0;-9.866,11.366,0;-8.866,11.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-15,6.5,0;-15,5.5,0;-2.134,6.366,0;-1.134,6.366,0;-8.866,12.366,0;-9.866,12.366,0;-1.5,.366,0;-1.5,1.366,0;-9.5,6.366,0;-9.5,7.366,0;-3.5,.366,0;-3.5,1.366,0;-7.5,7.366,0;-7.5,6.366,0;-5,2.866,0;-6,2.866,0;-6,4.866,0;-5,4.866,0;-2.5,.366,0;-8.5,6.366,0;-5,3.866,0;-6.75,3.433,0;-6.75,.433,0;-4.25,7.299,0;
DuplicatesChEBI185267_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185267_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185267_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185267_s0.sdf