CompChem-Database: details for selected entry

ChEBI192194_s0 (105843)

FormulaC48H92O17P2
MW1003.19
InChIKeyKILQRNSCYFLBOB-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms67
Number_Rings0
Number_Bonds158
Rotat_Bonds56
Unbranched_Chain10
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP13.33
logP11.6972
PSA256.57
MR263.142
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1055.67234
PM7_Total_Energy_ev-12519.5693
PM7_Electronic_Energy_ev-193046.12907
PM7_Dipole_Debye3.63013
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.715
PM7_LUMO_Energy_ev-0.65
PM7_COSMO_Area_square_ang800.64
PM7_COSMO_Volue_cubic_ang1367.3
PM7_Electron_Affinity_ev0.65
PM7_Ionization_Energy_ev9.715
PM7_Energy_Gap_ev9.065
PM7_Global_Hardness_ev4.5325
PM7_Global_Softness_ev0.2206287920573635
PM7_Chemical_Potential_ev-5.1825
PM7_Electronigativity_ev5.1825
PM7_Back_Donation_Energy_ev-1.133125
PM7_Electrophilicity_ev2.962857832322118
OPENEYE_Name[(1~{R})-1-(decanoyloxymethyl)-2-[[(2~{S})-3-[[(2~{R})-2-decanoyloxy-3-octanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-ethyl] undecanoate
SMILESC(=O)(CCCCCCC)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC)O)OC(=O)CCCCCCCCC
Canonical_SMILESCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCC)O)O)O)COC(=O)CCCCCCCCC
InChI1/C48H92O17P2/c1-5-9-13-17-20-23-27-31-35-48(53)65-44(39-59-46(51)33-29-25-21-18-14-10-6-2)41-63-67(56,57)61-37-42(49)36-60-66(54,55)62-40-43(38-58-45(50)32-28-24-16-12-8-4)64-47(52)34-30-26-22-19-15-11-7-3/h42-44,49H,5-41H2,1-4H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C48H92O17P2/c1-5-9-13-17-20-23-27-31-35-48(53)65-44(39-59-46(51)33-29-25-21-18-14-10-6-2)41-63-67(56,57)61-37-42(49)36-60-66(54,55)62-40-43(38-58-45(50)32-28-24-16-12-8-4)64-47(52)34-30-26-22-19-15-11-7-3/h42-44,49H,5-41H2,1-4H3,(H,54,55)(H,56,57)/t42-,43+,44+/m0/s1
AuxInfo1/1/N:8,6,7,5,16,14,15,13,24,22,23,21,32,30,31,29,38,36,37,39,33,34,35,25,26,27,28,17,18,19,20,9,10,11,12,44,45,40,41,42,43,48,46,47,1,2,3,4,55,49,50,51,52,53,56,54,57,58,59,64,65,62,63,60,61,66,67/E:(54,55)(56,57)/F:8,6,7,5,16,14,15,13,24,22,23,21,32,30,31,29,38,36,37,39,33,34,35,25,26,27,28,17,18,19,20,9,10,11,12,44,45,40,41,42,43,48,46,47,1,2,3,4,55,49,50,51,52,56,53,57,54,58,59,64,65,62,63,60,61,66,67/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s27;s28;s30s33;s31s34;s32;s35s38;;;;;;;s40s42;s41s43;s44s45;d1;d2;d3;d4;;;s48;;;s1s40;s2s41;s3s46;s4s47;s42;s43;s44;s45;d53s56s62s64;d54s57s63s65;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s55;s56;s57;/rC:;-11,6,0;-1.634,2.366,0;-9.366,8.366,0;-3.5,-6.0622,0;-20,6,0;-1.634,11.366,0;-9.366,18.366,0;-.5,-.866,0;-12,6,0;-1.634,3.366,0;-9.366,9.366,0;-3,-5.1962,0;-19,6,0;-1.634,10.366,0;-9.366,17.366,0;-1,-1.7321,0;-13,6,0;-1.634,4.366,0;-9.366,10.366,0;-2.5,-4.3301,0;-18,6,0;-1.634,9.366,0;-9.366,16.366,0;-1.5,-2.5981,0;-14,6,0;-1.634,5.366,0;-9.366,11.366,0;-2,-3.4641,0;-17,6,0;-1.634,8.366,0;-9.366,15.366,0;-15,6,0;-1.634,6.366,0;-9.366,12.366,0;-16,6,0;-1.634,7.366,0;-9.366,14.366,0;-9.366,13.366,0;-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;-20,5.5,0;-20,6.5,0;-20.5,6,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-9.866,18.366,0;-8.866,18.366,0;-9.366,18.866,0;-.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;-19,6.5,0;-19,5.5,0;-2.134,10.366,0;-1.134,10.366,0;-8.866,17.366,0;-9.866,17.366,0;-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;-18,6.5,0;-18,5.5,0;-2.134,9.366,0;-1.134,9.366,0;-8.866,16.366,0;-9.866,16.366,0;-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;-17,6.5,0;-17,5.5,0;-2.134,8.366,0;-1.134,8.366,0;-8.866,15.366,0;-9.866,15.366,0;-15,5.5,0;-15,6.5,0;-1.134,6.366,0;-2.134,6.366,0;-9.866,12.366,0;-8.866,12.366,0;-16,6.5,0;-16,5.5,0;-2.134,7.366,0;-1.134,7.366,0;-8.866,14.366,0;-9.866,14.366,0;-9.866,13.366,0;-8.866,13.366,0;-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;
DuplicatesChEBI192194_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192194_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192194_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192194_s0.sdf