CompChem-Database: details for selected entry

ChEBI187648_s0_p7 (102058)

FormulaC40H75NO9P
MW745.01
InChIKeyIVVIRITURRTORR-YJTIBWSQNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms128
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds127
Rotat_Bonds42
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP8.9
logP10.3859
PSA166.04
MR213.548
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-617.66287
PM7_Total_Energy_ev-8952.89051
PM7_Electronic_Energy_ev-113114.75634
PM7_Dipole_Debye23.11155
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.216
PM7_LUMO_Energy_ev2.31
PM7_COSMO_Area_square_ang745.54
PM7_COSMO_Volue_cubic_ang1019.17
PM7_Electron_Affinity_ev-2.31
PM7_Ionization_Energy_ev6.216
PM7_Energy_Gap_ev8.526
PM7_Global_Hardness_ev4.263
PM7_Global_Softness_ev0.23457658925639222
PM7_Chemical_Potential_ev-1.953
PM7_Electronigativity_ev1.953
PM7_Back_Donation_Energy_ev-1.06575
PM7_Electrophilicity_ev0.4473620689655172
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,37-38H,3-13,15,17-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/p-1/fC40H75NO9P/h41H/q-1
InChI_3D1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,37-38H,3-13,15,17-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/p+1/b16-14-,33-31-/t37-,38+/m1/s1
AuxInfo1/1/N:8,7,14,13,20,19,25,21,28,15,30,9,32,1,34,2,35,33,31,10,29,16,27,22,23,26,17,24,11,18,3,12,4,37,38,36,40,39,5,6,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15s19;s16;s17;s18;s20;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s6s36;s37s38;s39;d5;d6;;s6;;s4s37;s5s40;s36;s38;d44s46s49s50;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;s40;s41;s41;s41;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;10.6962,-6.5263,0;-3,5.1962,0;-11.4545,-3.1603,0;-.5,.866,0;0,-1.7321,0;1.5359,-10.6603,0;3,-6.9282,0;-2.5,4.3301,0;-10.5885,-3.6603,0;-1,1.7321,0;.5,-2.5981,0;.6699,-10.1603,0;2.5,-6.0622,0;-2,3.4641,0;-9.7224,-4.1603,0;-1.5,2.5981,0;1,-3.4641,0;-.1962,-9.6603,0;2,-5.1962,0;-8.8564,-4.6603,0;1.5,-4.3301,0;-1.0622,-9.1603,0;-7.9904,-5.1603,0;-1.9282,-8.6603,0;-7.1244,-5.6603,0;-2.7942,-8.1603,0;-6.2583,-6.1603,0;-3.6603,-7.6603,0;-5.3923,-6.6603,0;-4.5263,-7.1603,0;9.3301,-6.1603,0;4.134,-9.1603,0;5.866,-8.1603,0;10.1962,-5.6603,0;5,-8.6603,0;11.0622,-5.1603,0;3,-8.6603,0;10.1962,-7.3923,0;7.0981,-6.2942,0;11.6962,-6.5263,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;8.4641,-6.6603,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;2.4019,-11.6603,0;3.701,-10.9103,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.2045,-2.7272,0;-11.7045,-3.5933,0;-11.8875,-2.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.7859,-10.2272,0;1.2859,-11.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-10.8385,-4.0933,0;-10.3385,-3.2272,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.9199,-9.7272,0;.4199,-10.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-9.9724,-4.5933,0;-9.4724,-3.7272,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;.0538,-9.2272,0;-.4462,-10.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-9.1064,-5.0933,0;-8.6064,-4.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;-.8122,-8.7272,0;-1.3122,-9.5933,0;-8.2404,-5.5933,0;-7.7404,-4.7272,0;-1.6782,-8.2272,0;-2.1782,-9.0933,0;-7.3744,-6.0933,0;-6.8744,-5.2272,0;-2.5442,-7.7272,0;-3.0442,-8.5933,0;-6.5083,-6.5933,0;-6.0083,-5.7272,0;-3.4103,-7.2272,0;-3.9103,-8.0933,0;-5.6423,-7.0933,0;-5.1423,-6.2272,0;-4.2763,-6.7272,0;-4.7763,-7.5933,0;9.5801,-6.5933,0;9.0801,-5.7272,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;9.9462,-5.2272,0;5.25,-9.0933,0;10.8122,-4.7272,0;11.3122,-5.5933,0;11.4952,-4.9103,0;
DuplicatesChEBI187648_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187648_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187648_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187648_s0_p7.sdf