CompChem-Database: details for selected entry

ChEBI184223_s0_p7 (98953)

FormulaC46H89NO9P
MW831.18
InChIKeyIQDGBOZPOYBNGJ-FXTWMJFFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms148
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds147
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.92
logP12.9505
PSA166.04
MR242.864
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-668.23703
PM7_Total_Energy_ev-9880.33832
PM7_Electronic_Energy_ev-123629.7319
PM7_Dipole_Debye39.83996
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.11
PM7_LUMO_Energy_ev2.952
PM7_COSMO_Area_square_ang884.71
PM7_COSMO_Volue_cubic_ang1177.94
PM7_Electron_Affinity_ev-2.952
PM7_Ionization_Energy_ev6.11
PM7_Energy_Gap_ev9.062
PM7_Global_Hardness_ev4.531
PM7_Global_Softness_ev0.22070183182520414
PM7_Chemical_Potential_ev-1.579
PM7_Electronigativity_ev1.579
PM7_Back_Donation_Energy_ev-1.13275
PM7_Electrophilicity_ev0.27513142794085194
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-docosanoyloxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)CO/C=CCCCCCCCCCCCCCCCC
InChI1/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC46H89NO9P/h47H/q-1
InChI_3D1S/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p+1/b39-37-/t43-,44+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,35,39,31,41,40,38,36,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,43,44,42,46,45,3,4,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38;s39s40;;;;s4s42;s43s44;s45;d3;d4;;s4;;s2s43;s3s46;s42;s44;d50s52s55s56;s1;s2;s5;s5;s5;s6;s6;s6;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;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s47;/rC:;-.5,-.866,0;-3.366,-1.0981,0;-4.634,-8.2942,0;-8,13.8564,0;-21.5526,9.4019,0;-.5,.866,0;-4.2321,-.5981,0;-7.5,12.9904,0;-20.6865,8.9019,0;-1,1.7321,0;-5.0981,-.0981,0;-7,12.1244,0;-19.8205,8.4019,0;-1.5,2.5981,0;-5.9641,.4019,0;-6.5,11.2583,0;-18.9545,7.9019,0;-2,3.4641,0;-6.8301,.9019,0;-6,10.3923,0;-18.0885,7.4019,0;-2.5,4.3301,0;-7.6962,1.4019,0;-5.5,9.5263,0;-17.2224,6.9019,0;-3,5.1962,0;-8.5622,1.9019,0;-5,8.6603,0;-16.3564,6.4019,0;-3.5,6.0622,0;-9.4282,2.4019,0;-4.5,7.7942,0;-15.4904,5.9019,0;-4,6.9282,0;-10.2942,2.9019,0;-14.6244,5.4019,0;-11.1603,3.4019,0;-13.7583,4.9019,0;-12.0263,3.9019,0;-12.8923,4.4019,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-21.8026,8.9689,0;-21.3026,9.8349,0;-21.9856,9.6519,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-20.4365,9.3349,0;-20.9365,8.4689,0;-.567,1.9821,0;-1.433,1.4821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-19.5705,8.8349,0;-20.0705,7.9689,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-18.7045,8.3349,0;-19.2045,7.4689,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-6.433,10.1423,0;-5.567,10.6423,0;-17.8385,7.8349,0;-18.3385,6.9689,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-5.933,9.2763,0;-5.067,9.7763,0;-16.9724,7.3349,0;-17.4724,6.4689,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3122,2.3349,0;-8.8122,1.4689,0;-5.433,8.4103,0;-4.567,8.9103,0;-16.1064,6.8349,0;-16.6064,5.9689,0;-3.067,6.3122,0;-3.933,5.8122,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-4.933,7.5442,0;-4.067,8.0442,0;-15.2404,6.3349,0;-15.7404,5.4689,0;-3.567,7.1782,0;-4.433,6.6782,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-14.3744,5.8349,0;-14.8744,4.9689,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-13.5083,5.3349,0;-14.0083,4.4689,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;
DuplicatesChEBI184223_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p7.sdf