CompChem-Database: details for selected entry

ChEBI185459_s0_p7 (100089)

FormulaC42H69NO10P
MW778.98
InChIKeyMIZPDGHDRVZLTB-JCVVYHKZNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms125
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds124
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.21
logP9.4491
PSA183.11
MR221.466
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-581.05738
PM7_Total_Energy_ev-9410.4783
PM7_Electronic_Energy_ev-129583.26286
PM7_Dipole_Debye16.33314
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.226
PM7_LUMO_Energy_ev2.477
PM7_COSMO_Area_square_ang626.17
PM7_COSMO_Volue_cubic_ang1114.92
PM7_Electron_Affinity_ev-2.477
PM7_Ionization_Energy_ev6.226
PM7_Energy_Gap_ev8.703
PM7_Global_Hardness_ev4.3515
PM7_Global_Softness_ev0.2298058140870964
PM7_Chemical_Potential_ev-1.8745
PM7_Electronigativity_ev1.8745
PM7_Back_Donation_Energy_ev-1.087875
PM7_Electrophilicity_ev0.40374011834999424
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H69NO10P/h43H/q-1
InChI_3D1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1
AuxInfo1/1/N:16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s16;s10s17;s11;s12;s13;s14;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33s35;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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:;-14.366,-15.0981,0;-.5,-.866,0;-13.5,-14.5981,0;-1,1.7321,0;-14.366,-17.0981,0;-2.5,-.866,0;-13.5,-12.5981,0;-.5,2.5981,0;-15.232,-17.5981,0;-3,-1.7321,0;-12.634,-12.0981,0;-11,-1.7321,0;-12.634,-4.0981,0;-19.5,-1.5981,0;-1.5,4.3301,0;-15.232,-19.5981,0;-.5,.866,0;-14.366,-16.0981,0;-1.5,-.866,0;-13.5,-13.5981,0;-1,3.4641,0;-15.232,-18.5981,0;-4,-1.7321,0;-12.634,-11.0981,0;-10,-1.7321,0;-12.634,-5.0981,0;-5,-1.7321,0;-12.634,-10.0981,0;-9,-1.7321,0;-12.634,-6.0981,0;-6,-1.7321,0;-12.634,-9.0981,0;-8,-1.7321,0;-12.634,-7.0981,0;-7,-1.7321,0;-12.634,-8.0981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-19.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-11.5,-.866,0;-11.7679,-3.5981,0;-18.634,-1.0981,0;-16.5,-3.5981,0;-20.366,-1.0981,0;-16.5,-1.5981,0;-11.5,-2.5981,0;-13.5,-3.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.5,0,0;-14.799,-14.8481,0;-.25,-1.299,0;-13.067,-14.8481,0;-1.5,1.7321,0;-13.933,-17.3481,0;-2.75,-.433,0;-13.933,-12.3481,0;0,2.5981,0;-15.6651,-17.3481,0;-2.75,-2.1651,0;-12.201,-12.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,-19.5981,0;-15.732,-19.5981,0;-15.232,-20.0981,0;-.933,.616,0;-.067,1.116,0;-13.866,-16.0981,0;-14.866,-16.0981,0;-1.5,-.366,0;-1.5,-1.366,0;-14,-13.5981,0;-13,-13.5981,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,-18.5981,0;-15.732,-18.5981,0;-4,-1.2321,0;-4,-2.2321,0;-13.134,-11.0981,0;-12.134,-11.0981,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,-5.0981,0;-13.134,-5.0981,0;-5,-1.2321,0;-5,-2.2321,0;-13.134,-10.0981,0;-12.134,-10.0981,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,-6.0981,0;-13.134,-6.0981,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,-9.0981,0;-12.134,-9.0981,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,-7.0981,0;-13.134,-7.0981,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,-8.0981,0;-12.134,-8.0981,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-19.5,-3.0981,0;-13.5,-2.0981,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-21,-2.5981,0;
DuplicatesChEBI185459_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p7.sdf