CompChem-Database: details for selected entry

ChEBI178758_s0_p7 (94852)

FormulaC41H78NO8P
MW744.04
InChIKeyPBGWDZYPGLKWSJ-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds129
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.57
logP10.8919
PSA145.81
MR216.783
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-526.673
PM7_Total_Energy_ev-8818.27191
PM7_Electronic_Energy_ev-117233.96445
PM7_Dipole_Debye10.5984
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.688
PM7_LUMO_Energy_ev0.485
PM7_COSMO_Area_square_ang705.99
PM7_COSMO_Volue_cubic_ang1089.35
PM7_Electron_Affinity_ev-0.485
PM7_Ionization_Energy_ev8.688
PM7_Energy_Gap_ev9.173
PM7_Global_Hardness_ev4.5865
PM7_Global_Softness_ev0.21803117845851958
PM7_Chemical_Potential_ev-4.1015
PM7_Electronigativity_ev4.1015
PM7_Back_Donation_Energy_ev-1.146625
PM7_Electrophilicity_ev1.8338931919764527
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-docos-11-enoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI1/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,18-19,39H,3-9,11,13-17,20-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D1S/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,18-19,39H,3-9,11,13-17,20-38,42H2,1-2H3,(H,45,46)/p+1/b12-10-,19-18-/t39-/m1/s1
AuxInfo1/1/N:8,7,16,15,23,17,29,9,34,1,36,2,32,10,26,20,12,4,3,11,19,25,18,31,24,35,30,33,27,28,21,22,13,14,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s15;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24s27;s25;s26;s28;s29;s31s33;s32s34;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;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;s42;s42;s42;/rC:;-.5,-.866,0;-10.134,-13.2321,0;-11,-13.7321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-11,-23.7321,0;-.5,.866,0;-1.5,-.866,0;-10.134,-12.2321,0;-11,-14.7321,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-11,-22.7321,0;-1,1.7321,0;-2.5,-.866,0;-10.134,-11.2321,0;-11,-15.7321,0;-6.5,-.866,0;-10.134,-5.2321,0;-11,-21.7321,0;-3.5,-.866,0;-10.134,-10.2321,0;-11,-16.7321,0;-5.5,-.866,0;-10.134,-6.2321,0;-11,-20.7321,0;-4.5,-.866,0;-10.134,-9.2321,0;-11,-17.7321,0;-10.134,-7.2321,0;-11,-19.7321,0;-10.134,-8.2321,0;-11,-18.7321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-9.701,-13.4821,0;-11.433,-13.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,-23.7321,0;-11.5,-23.7321,0;-11,-24.2321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.5,-22.7321,0;-10.5,-22.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-11.5,-21.7321,0;-10.5,-21.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-11.5,-20.7321,0;-10.5,-20.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI178758_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178758_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178758_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178758_s0_p7.sdf