CompChem-Database: details for selected entry

ChEBI179771_s0_p7 (95716)

FormulaC42H79NO10P
MW789.06
InChIKeyRXGZUSVXVDISRK-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-686.7267
PM7_Total_Energy_ev-9549.10053
PM7_Electronic_Energy_ev-113530.81107
PM7_Dipole_Debye46.66284
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.141
PM7_LUMO_Energy_ev2.024
PM7_COSMO_Area_square_ang839.55
PM7_COSMO_Volue_cubic_ang1117.54
PM7_Electron_Affinity_ev-2.024
PM7_Ionization_Energy_ev6.141
PM7_Energy_Gap_ev8.165
PM7_Global_Hardness_ev4.0825
PM7_Global_Softness_ev0.2449479485609308
PM7_Chemical_Potential_ev-2.0585
PM7_Electronigativity_ev2.0585
PM7_Back_Donation_Energy_ev-1.020625
PM7_Electrophilicity_ev0.5189739436619718
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-heptadecanoyloxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H79NO10P/h43H/q-1
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b20-19-/t38-,39+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,29,30,27,32,21,34,15,36,9,37,2,1,35,8,14,33,20,31,26,28,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/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;s18;s19;s20s22;s21;s23;s24s27;s25;s28;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;-4,6.9282,0;-6.866,6.6962,0;-8.134,-.5,0;4,-8.6603,0;-20.7224,14.6961,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-7.732,7.1962,0;3.5,-7.7942,0;-19.8564,14.1961,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-8.5981,7.6962,0;3,-6.9282,0;-18.9904,13.6962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-9.4641,8.1962,0;2.5,-6.0622,0;-18.1244,13.1962,0;-2,3.4641,0;1.5,-4.3301,0;-10.3301,8.6962,0;2,-5.1962,0;-17.2583,12.6962,0;-11.1961,9.1962,0;-16.3923,12.1962,0;-12.0622,9.6962,0;-15.5263,11.6962,0;-12.9282,10.1962,0;-14.6603,11.1962,0;-13.7942,10.6962,0;-8.5,.866,0;-5.5,6.0622,0;-6.5,4.3301,0;-9,0,0;-6,5.1962,0;-9.5,-.866,0;-3.5,7.7942,0;-6,7.1962,0;-7.2679,0,0;-8.366,3.0981,0;-8.134,-1.5,0;-6.634,2.0981,0;-5,6.9282,0;-6.866,5.6962,0;-8,1.7321,0;-7,3.4641,0;-7.5,2.5981,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-20.9724,14.2631,0;-20.4724,15.1292,0;-21.1554,14.9461,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,7.6292,0;-7.982,6.7631,0;3.067,-8.0442,0;3.933,-7.5442,0;-19.6064,14.6292,0;-20.1064,13.7631,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,8.1292,0;-8.8481,7.2631,0;2.567,-7.1782,0;3.433,-6.6782,0;-18.7404,14.1292,0;-19.2404,13.2631,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,8.6292,0;-9.7141,7.7631,0;2.067,-6.3122,0;2.933,-5.8122,0;-17.8744,13.6292,0;-18.3744,12.7631,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-10.0801,9.1292,0;-10.5801,8.2631,0;1.567,-5.4462,0;2.433,-4.9462,0;-17.0083,13.1292,0;-17.5083,12.2631,0;-10.9461,9.6292,0;-11.4461,8.7631,0;-16.1423,12.6292,0;-16.6423,11.7631,0;-11.8122,10.1292,0;-12.3122,9.2631,0;-15.2763,12.1292,0;-15.7763,11.2631,0;-12.6782,10.6292,0;-13.1782,9.7631,0;-14.4103,11.6292,0;-14.9103,10.7631,0;-13.5442,11.1292,0;-14.0442,10.2631,0;-8.067,.616,0;-8.933,1.116,0;-5.067,5.8122,0;-5.933,6.3122,0;-6.933,4.5801,0;-6.067,4.0801,0;-9.433,.25,0;-5.567,4.9462,0;-9.933,-.616,0;-9.067,-1.116,0;-9.75,-1.299,0;
DuplicatesChEBI179771_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p7.sdf