CompChem-Database: details for selected entry

ChEBI178631_s0_p7 (94739)

FormulaC42H77NO10P
MW787.04
InChIKeyRDFGNKTYSGHVIH-LLSCLUAYNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms133
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.82
logP10.3451
PSA183.11
MR223.362
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-675.55795
PM7_Total_Energy_ev-9521.47468
PM7_Electronic_Energy_ev-128938.5642
PM7_Dipole_Debye20.75267
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.236
PM7_LUMO_Energy_ev2.503
PM7_COSMO_Area_square_ang693.69
PM7_COSMO_Volue_cubic_ang1096.06
PM7_Electron_Affinity_ev-2.503
PM7_Ionization_Energy_ev6.236
PM7_Energy_Gap_ev8.739
PM7_Global_Hardness_ev4.3695
PM7_Global_Softness_ev0.22885913720105275
PM7_Chemical_Potential_ev-1.8665
PM7_Electronigativity_ev1.8665
PM7_Back_Donation_Energy_ev-1.092375
PM7_Electrophilicity_ev0.39865227714841517
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{Z})-docos-11-enoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI1/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,18-19,38-39H,3-9,11,13-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1
InChI_3D1S/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,18-19,38-39H,3-9,11,13-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b12-10-,19-18-/t38-,39+/m1/s1
AuxInfo1/1/N:9,8,17,16,24,18,30,10,35,1,37,2,33,11,27,21,13,4,3,12,20,26,19,32,25,36,31,34,28,29,22,23,14,15,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10s16;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s30;s32s34;s33s35;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;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;-10.134,-13.2321,0;-11,-13.7321,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-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;-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;-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,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-11.5,-21.7321,0;-10.5,-21.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-11.5,-20.7321,0;-10.5,-20.7321,0;-4.5,-.366,0;-4.5,-1.366,0;-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;-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;
DuplicatesChEBI178631_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178631_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178631_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178631_s0_p7.sdf