CompChem-Database: details for selected entry

ChEBI179769_s0_p7 (95714)

FormulaC42H79NO10P
MW789.06
InChIKeyVPZURWXHWJUSBH-RMFQCWEKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms135
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds134
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.88
logP10.5691
PSA183.11
MR223.836
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-692.0366
PM7_Total_Energy_ev-9549.26764
PM7_Electronic_Energy_ev-114001.34708
PM7_Dipole_Debye44.82489
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.178
PM7_LUMO_Energy_ev2.118
PM7_COSMO_Area_square_ang824.98
PM7_COSMO_Volue_cubic_ang1077.33
PM7_Electron_Affinity_ev-2.118
PM7_Ionization_Energy_ev6.178
PM7_Energy_Gap_ev8.296
PM7_Global_Hardness_ev4.148
PM7_Global_Softness_ev0.24108003857280616
PM7_Chemical_Potential_ev-2.03
PM7_Electronigativity_ev2.03
PM7_Back_Donation_Energy_ev-1.037
PM7_Electrophilicity_ev0.4967333654773385
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCC
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,38-39H,3-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H79NO10P/h43H/q-1
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,38-39H,3-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b18-16-/t38-,39+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,28,20,30,14,32,8,34,1,36,2,37,35,9,33,15,31,21,29,26,27,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s5s38;s39s40;s41;d3;d4;d5;;s5;;s3s39;s4s42;s38;s40;d47s49s52s53;s1;s2;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;s42;s43;s43;s43;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-3.5,6.0622,0;-10.134,-21.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-3,5.1962,0;-10.134,-20.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-2.5,4.3301,0;-10.134,-19.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-2,3.4641,0;-10.134,-18.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-17.2321,0;-10.134,-8.2321,0;-10.134,-16.2321,0;-10.134,-9.2321,0;-10.134,-15.2321,0;-10.134,-10.2321,0;-10.134,-14.2321,0;-10.134,-11.2321,0;-10.134,-13.2321,0;-10.134,-12.2321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-16.134,-.2321,0;-14,-2.7321,0;-17.866,-.2321,0;-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;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-9.634,-21.2321,0;-10.634,-21.2321,0;-10.134,-21.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-10.634,-20.2321,0;-9.634,-20.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.634,-18.2321,0;-9.634,-18.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-9.634,-11.2321,0;-10.634,-11.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-12.2321,0;-10.634,-12.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-17,-2.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI179769_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179769_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179769_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179769_s0_p7.sdf