CompChem-Database: details for selected entry

ChEBI187646_s0 (102056)

FormulaC56H112NO8P
MW958.48
InChIKeySMPIPCCPMRDWAX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms179
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds178
Rotat_Bonds57
Unbranched_Chain25
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP20.66
logP17.4854
PSA118.17
MR288.246
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-607.9088
PM7_Total_Energy_ev-11121.51348
PM7_Electronic_Energy_ev-149826.24781
PM7_Dipole_Debye23.42773
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.79
PM7_LUMO_Energy_ev-1.543
PM7_COSMO_Area_square_ang1039.29
PM7_COSMO_Volue_cubic_ang1415.01
PM7_Electron_Affinity_ev1.543
PM7_Ionization_Energy_ev7.79
PM7_Energy_Gap_ev6.247
PM7_Global_Hardness_ev3.1235
PM7_Global_Softness_ev0.3201536737634064
PM7_Chemical_Potential_ev-4.6665
PM7_Electronigativity_ev4.6665
PM7_Back_Donation_Energy_ev-0.780875
PM7_Electrophilicity_ev3.4858687770129664
OPENEYE_Name[(2~{R})-3-docosanoyloxy-2-hexacosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3
InChI_3D1S/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3/p+1/t54-/m1/s1
AuxInfo1/0/N:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,31,30,35,34,39,38,43,42,47,46,49,51,50,48,44,45,40,41,36,37,32,33,28,29,24,25,20,21,16,17,12,13,8,9,52,53,54,55,56,1,2,57,59,60,58,61,62,64,65,63,66/E:(3,4,5)(60,61)/CRV:57+1,60-1/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s44;s43;s45;s47;s48;s49s50;;s52;;;s54s55;s5s6s7s52;;d1;d2;;s1s54;s2s56;s53;s55;s58d61s64s65;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;/rC:;-3.366,-.634,0;15.4545,-11.2321,0;-3.366,-25.634,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-3.366,-1.634,0;14.5884,-10.7321,0;-3.366,-24.634,0;-1,-1.7321,0;-3.366,-2.634,0;13.7224,-10.2321,0;-3.366,-23.634,0;-.134,-2.2321,0;-3.366,-3.634,0;12.8564,-9.7321,0;-3.366,-22.634,0;.7321,-2.7321,0;-3.366,-4.634,0;11.9904,-9.2321,0;-3.366,-21.634,0;1.5981,-3.2321,0;-3.366,-5.634,0;11.1243,-8.7321,0;-3.366,-20.634,0;2.4641,-3.7321,0;-3.366,-6.634,0;10.2583,-8.2321,0;-3.366,-19.634,0;3.3301,-4.2321,0;-3.366,-7.634,0;9.3923,-7.7321,0;-3.366,-18.634,0;4.1962,-4.7321,0;-3.366,-8.634,0;8.5263,-7.2321,0;-3.366,-17.634,0;5.0622,-5.2321,0;-3.366,-9.634,0;7.6603,-6.7321,0;-3.366,-16.634,0;5.9282,-5.7321,0;-3.366,-10.634,0;6.7942,-6.2321,0;-3.366,-15.634,0;-3.366,-11.634,0;-3.366,-14.634,0;-3.366,-12.634,0;-3.366,-13.634,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-4.2321,-.134,0;-3.5,3.866,0;-.5,.866,0;-2.5,-.134,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-3.866,-25.634,0;-2.866,-25.634,0;-3.366,-26.134,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-3.866,-1.634,0;-2.866,-1.634,0;14.3384,-11.1651,0;14.8384,-10.299,0;-2.866,-24.634,0;-3.866,-24.634,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.866,-2.634,0;-2.866,-2.634,0;13.4724,-10.6651,0;13.9724,-9.799,0;-2.866,-23.634,0;-3.866,-23.634,0;.116,-1.799,0;-.384,-2.6651,0;-3.866,-3.634,0;-2.866,-3.634,0;12.6064,-10.1651,0;13.1064,-9.299,0;-2.866,-22.634,0;-3.866,-22.634,0;.9821,-2.299,0;.4821,-3.1651,0;-3.866,-4.634,0;-2.866,-4.634,0;11.7404,-9.6651,0;12.2404,-8.799,0;-2.866,-21.634,0;-3.866,-21.634,0;1.8481,-2.799,0;1.3481,-3.6651,0;-3.866,-5.634,0;-2.866,-5.634,0;10.8743,-9.1651,0;11.3743,-8.299,0;-2.866,-20.634,0;-3.866,-20.634,0;2.7141,-3.299,0;2.2141,-4.1651,0;-3.866,-6.634,0;-2.866,-6.634,0;10.0083,-8.6651,0;10.5083,-7.799,0;-2.866,-19.634,0;-3.866,-19.634,0;3.5801,-3.799,0;3.0801,-4.6651,0;-3.866,-7.634,0;-2.866,-7.634,0;9.1423,-8.1651,0;9.6423,-7.299,0;-2.866,-18.634,0;-3.866,-18.634,0;4.4462,-4.299,0;3.9462,-5.1651,0;-3.866,-8.634,0;-2.866,-8.634,0;8.2763,-7.6651,0;8.7763,-6.799,0;-2.866,-17.634,0;-3.866,-17.634,0;5.3122,-4.799,0;4.8122,-5.6651,0;-3.866,-9.634,0;-2.866,-9.634,0;7.4102,-7.1651,0;7.9103,-6.299,0;-2.866,-16.634,0;-3.866,-16.634,0;6.1782,-5.299,0;5.6782,-6.1651,0;-3.866,-10.634,0;-2.866,-10.634,0;6.5442,-6.6651,0;7.0442,-5.799,0;-2.866,-15.634,0;-3.866,-15.634,0;-3.866,-11.634,0;-2.866,-11.634,0;-2.866,-14.634,0;-3.866,-14.634,0;-3.866,-12.634,0;-2.866,-12.634,0;-2.866,-13.634,0;-3.866,-13.634,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-3,.866,0;
DuplicatesChEBI187646_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187646_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187646_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187646_s0.sdf