CompChem-Database: details for selected entry

ChEBI191086_s0 (104947)

FormulaC42H80NO8P
MW758.07
InChIKeyVBUMYHGMAFIBQK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers2
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.49
logP11.1438
PSA121.33
MR220.488
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-474.8323
PM7_Total_Energy_ev-8966.08033
PM7_Electronic_Energy_ev-117103.30553
PM7_Dipole_Debye16.72963
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.328
PM7_LUMO_Energy_ev-0.863
PM7_COSMO_Area_square_ang747.78
PM7_COSMO_Volue_cubic_ang1095.99
PM7_Electron_Affinity_ev0.863
PM7_Ionization_Energy_ev8.328
PM7_Energy_Gap_ev7.465
PM7_Global_Hardness_ev3.7325
PM7_Global_Softness_ev0.2679169457468185
PM7_Chemical_Potential_ev-4.5955
PM7_Electronigativity_ev4.5955
PM7_Back_Donation_Energy_ev-0.933125
PM7_Electrophilicity_ev2.829018117883456
OPENEYE_Name[(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(9~{R},10~{E},12~{Z})-9-hydroxyoctadeca-10,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)C=CC(CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@H](OC(=O)CCCCCCC[C@H](/C=C/C=CCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-22-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-25-29-33-40(44)32-28-24-21-13-11-9-7-2/h21,24,28,31-32,36,40-41,44H,6-20,22-23,25-27,29-30,33-35,37-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-22-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-25-29-33-40(44)32-28-24-21-13-11-9-7-2/h21,24,28,31-32,36,40-41,44H,6-20,22-23,25-27,29-30,33-35,37-39H2,1-5H3/p+1/b24-21-,32-28+,36-31-/t40-,41-/m0/s1
AuxInfo1/0/N:9,8,10,11,12,17,16,22,21,25,18,28,13,30,32,33,31,29,26,23,3,19,27,1,34,24,14,2,35,20,5,4,36,15,37,6,38,39,40,41,42,7,43,47,45,44,46,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;;;;s3;s5;s7;s8;s9;s13;s14;s15;s16s18;s17;s19;s20;s22;s23;s24;s25;s26;s28;s29;s30;s31s32;s27;s34;s35;;s37;;;s4s36;s39s40;s10s11s12s37;;d7;;s41;s6s39;s7s42;s38;s40;s44d46s50s51;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s42;s47;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-7.0981,-3.8301,0;-7.5981,-4.6962,0;-6.366,-7.2942,0;2,5.1962,0;-14.0981,8.2942,0;-12.0981,-14.2224,0;-12.4641,-12.8564,0;-10.732,-13.8564,0;0,1.7321,0;-7.5981,-2.9641,0;-5.5,-7.7942,0;1.5,4.3301,0;-13.5981,7.4282,0;.5,2.5981,0;-8.0981,-2.0981,0;-5,-6.9282,0;1,3.4641,0;-13.0981,6.5622,0;-8.5981,-1.2321,0;-4.5,-6.0622,0;-12.5981,5.6962,0;-9.0981,-.366,0;-4,-5.1962,0;-12.0981,4.8301,0;-9.5981,.5,0;-11.5981,3.9641,0;-10.0981,1.366,0;-11.0981,3.0981,0;-10.5981,2.232,0;-3.5,-4.3301,0;-3,-3.4641,0;-2.5,-2.5981,0;-11.0981,-12.4904,0;-10.5981,-11.6244,0;-7.5981,-6.4282,0;-8.5981,-8.1603,0;-2,-1.7321,0;-8.0981,-7.2942,0;-11.5981,-13.3564,0;-8.732,-10.3923,0;-6.366,-6.2942,0;-10.4641,-9.3923,0;-1.134,-2.2321,0;-7.0981,-5.5622,0;-7.232,-7.7942,0;-10.0981,-10.7583,0;-9.0981,-9.0263,0;-9.5981,-9.8923,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-6.5981,-3.8301,0;-8.0981,-4.6962,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-14.5311,8.0442,0;-13.6651,8.5442,0;-14.3481,8.7272,0;-11.6651,-14.4724,0;-12.5311,-13.9724,0;-12.3481,-14.6554,0;-12.7141,-13.2894,0;-12.2141,-12.4234,0;-12.8971,-12.6064,0;-10.482,-13.4234,0;-10.982,-14.2894,0;-10.299,-14.1064,0;-.433,1.9821,0;.433,1.4821,0;-8.0311,-3.2141,0;-7.1651,-2.7141,0;-5.067,-8.0442,0;-5.75,-8.2272,0;1.933,4.0801,0;1.067,4.5801,0;-13.1651,7.6782,0;-14.0311,7.1782,0;.067,2.8481,0;.933,2.3481,0;-8.5311,-2.3481,0;-7.6651,-1.8481,0;-4.567,-7.1782,0;-5.433,-6.6782,0;1.433,3.2141,0;.567,3.7141,0;-12.6651,6.8122,0;-13.5311,6.3122,0;-9.0311,-1.4821,0;-8.1651,-.9821,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-12.1651,5.9462,0;-13.0311,5.4462,0;-9.5311,-.616,0;-8.6651,-.116,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-11.6651,5.0801,0;-12.5311,4.5801,0;-10.0311,.25,0;-9.1651,.75,0;-11.1651,4.2141,0;-12.0311,3.7141,0;-10.5311,1.116,0;-9.6651,1.616,0;-10.6651,3.3481,0;-11.5311,2.8481,0;-11.0311,1.982,0;-10.1651,2.482,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-8.1651,-8.4103,0;-9.0311,-7.9103,0;-2.433,-1.4821,0;-8.5311,-7.0442,0;-1.134,-2.7321,0;
DuplicatesChEBI191086_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191086_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191086_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191086_s0.sdf