CompChem-Database: details for selected entry

ChEBI180083_s0_p7 (96010)

FormulaC44H73NO10P
MW807.04
InChIKeySLLYCZZDLFUSHQ-MVTYMILVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms131
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.19
logP10.2293
PSA183.11
MR231.08
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-586.55495
PM7_Total_Energy_ev-9710.34182
PM7_Electronic_Energy_ev-133451.56103
PM7_Dipole_Debye17.48962
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.252
PM7_LUMO_Energy_ev2.415
PM7_COSMO_Area_square_ang687.01
PM7_COSMO_Volue_cubic_ang1114.19
PM7_Electron_Affinity_ev-2.415
PM7_Ionization_Energy_ev6.252
PM7_Energy_Gap_ev8.667
PM7_Global_Hardness_ev4.3335
PM7_Global_Softness_ev0.23076035537094727
PM7_Chemical_Potential_ev-1.9185
PM7_Electronigativity_ev1.9185
PM7_Back_Donation_Energy_ev-1.083375
PM7_Electrophilicity_ev0.42467315680166146
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,40-41H,3-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H73NO10P/h45H/q-1
InChI_3D1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,40-41H,3-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1
AuxInfo1/1/N:17,16,29,28,37,36,32,31,24,23,11,10,7,6,20,19,3,2,4,21,1,8,18,12,5,25,9,33,22,38,30,39,34,35,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s16;s17;s22;s23;s24;s25;s26s30;s27;s28s31;s29s32;s33;s35s38;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;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;s41;s42;s42;s43;s44;s45;s45;s45;/rC:;-.5,-.866,0;6.2583,12.1603,0;5.3923,12.6603,0;-1,1.7321,0;-2.5,-.866,0;7.9904,13.1603,0;3.6603,11.6603,0;-2,1.7321,0;-3,-1.7321,0;8.8564,12.6603,0;2.7942,12.1603,0;-4.5,6.0622,0;-3.2679,8.6603,0;-8.866,13.3564,0;-.5,-6.0622,0;13.1865,15.1603,0;-.5,.866,0;-1.5,-.866,0;7.1244,12.6603,0;4.5263,12.1603,0;-2.5,2.5981,0;-2.5,-2.5981,0;9.7224,13.1603,0;1.9282,11.6603,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;12.3205,14.6603,0;-3,3.4641,0;-2,-3.4641,0;10.5885,13.6603,0;1.0622,11.1603,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;11.4545,14.1603,0;.1962,10.6603,0;-.6699,10.1603,0;-7.5,12.9904,0;-4.5,7.7942,0;-5.5,9.5263,0;-8,13.8564,0;-5,8.6603,0;-8.5,14.7224,0;-5.5,6.0622,0;-3.2679,7.6603,0;-8.866,12.3564,0;-5.634,11.7583,0;-9.7321,13.8564,0;-7.366,10.7583,0;-4,6.9282,0;-4.134,9.1603,0;-7,12.1244,0;-6,10.3923,0;-6.5,11.2583,0;.5,0,0;-.25,-1.299,0;6.2583,11.6603,0;5.3923,13.1603,0;-.75,2.1651,0;-2.75,-.433,0;7.9904,13.6603,0;3.6603,11.1603,0;-2.25,1.299,0;-3.5,-1.7321,0;8.8564,12.1603,0;2.7942,12.6603,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;12.9365,15.5933,0;13.4365,14.7272,0;13.6195,15.4103,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;6.8744,13.0933,0;7.3744,12.2272,0;4.7763,11.7272,0;4.2763,12.5933,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;9.4724,13.5933,0;9.9724,12.7272,0;1.6782,12.0933,0;2.1782,11.2272,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;12.5705,14.2272,0;12.0705,15.0933,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;10.3385,14.0933,0;10.8385,13.2272,0;.8122,11.5933,0;1.3122,10.7272,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11.7045,13.7272,0;11.2045,14.5933,0;-.0538,11.0933,0;.4462,10.2272,0;-.4199,9.7272,0;-.9199,10.5933,0;-7.933,12.7404,0;-7.067,13.2404,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-7.567,14.1064,0;-5.433,8.4103,0;-8.067,14.9724,0;-8.933,14.4724,0;-8.75,15.1554,0;
DuplicatesChEBI180083_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180083_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180083_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180083_s0_p7.sdf