CompChem-Database: details for selected entry

ChEBI178464_s0_p7 (94602)

FormulaC42H82NO8P
MW760.09
InChIKeyUBFUSOOSEOXJSO-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.13
logP11.506
PSA145.81
MR222.064
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-542.32611
PM7_Total_Energy_ev-8995.29302
PM7_Electronic_Energy_ev-122956.49899
PM7_Dipole_Debye10.08628
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.103
PM7_LUMO_Energy_ev-0.065
PM7_COSMO_Area_square_ang709.92
PM7_COSMO_Volue_cubic_ang1083.4
PM7_Electron_Affinity_ev0.065
PM7_Ionization_Energy_ev9.103
PM7_Energy_Gap_ev9.038
PM7_Global_Hardness_ev4.519
PM7_Global_Softness_ev0.2212878955521133
PM7_Chemical_Potential_ev-4.584
PM7_Electronigativity_ev4.584
PM7_Back_Donation_Energy_ev-1.12975
PM7_Electrophilicity_ev2.3249674706793537
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(~{Z})-nonadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] phosphate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,40H,3-18,20,22-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,40H,3-18,20,22-39,43H2,1-2H3,(H,46,47)/p+1/b21-19-/t40-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,7,34,13,32,19,30,25,27,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;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;s40;s41;s41;s42;s43;s43;s43;/rC:;-.5,-.866,0;-4,6.9282,0;-6.866,6.6962,0;4,-8.6603,0;-21.5885,15.1961,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-7.732,7.1962,0;3.5,-7.7942,0;-20.7224,14.6962,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-8.5981,7.6962,0;3,-6.9282,0;-19.8564,14.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-9.4641,8.1962,0;2.5,-6.0622,0;-18.9904,13.6962,0;-2,3.4641,0;1.5,-4.3301,0;-10.3301,8.6962,0;2,-5.1962,0;-18.1244,13.1962,0;-11.1961,9.1962,0;-17.2583,12.6962,0;-12.0622,9.6962,0;-16.3923,12.1962,0;-12.9282,10.1962,0;-15.5263,11.6962,0;-13.7942,10.6962,0;-14.6603,11.1962,0;-9,0,0;-8.5,.866,0;-5.5,6.0622,0;-6.5,4.3301,0;-6,5.1962,0;-9.5,-.866,0;-3.5,7.7942,0;-6,7.1962,0;-8.366,3.0981,0;-6.634,2.0981,0;-5,6.9282,0;-6.866,5.6962,0;-8,1.7321,0;-7,3.4641,0;-7.5,2.5981,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-21.8385,14.7631,0;-21.3385,15.6292,0;-22.0215,15.4461,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,7.6292,0;-7.982,6.7631,0;3.067,-8.0442,0;3.933,-7.5442,0;-20.4724,15.1292,0;-20.9724,14.2631,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,8.1292,0;-8.8481,7.2631,0;2.567,-7.1782,0;3.433,-6.6782,0;-19.6064,14.6292,0;-20.1064,13.7631,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,8.6292,0;-9.7141,7.7631,0;2.067,-6.3122,0;2.933,-5.8122,0;-18.7404,14.1292,0;-19.2404,13.2631,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-10.0801,9.1292,0;-10.5801,8.2631,0;1.567,-5.4462,0;2.433,-4.9462,0;-17.8744,13.6292,0;-18.3744,12.7631,0;-10.9461,9.6292,0;-11.4461,8.7631,0;-17.0083,13.1292,0;-17.5083,12.2631,0;-11.8122,10.1292,0;-12.3122,9.2631,0;-16.1423,12.6292,0;-16.6423,11.7631,0;-12.6782,10.6292,0;-13.1782,9.7631,0;-15.2763,12.1292,0;-15.7763,11.2631,0;-14.0442,10.2631,0;-13.5442,11.1292,0;-14.4103,11.6292,0;-14.9103,10.7631,0;-9.433,.25,0;-8.567,-.25,0;-8.067,.616,0;-8.933,1.116,0;-5.067,5.8122,0;-5.933,6.3122,0;-6.933,4.5801,0;-6.067,4.0801,0;-5.567,4.9462,0;-9.933,-.616,0;-9.067,-1.116,0;-9.75,-1.299,0;
DuplicatesChEBI178464_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178464_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178464_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178464_s0_p7.sdf