CompChem-Database: details for selected entry

ChEBI184230_s0_p7 (98961)

FormulaC46H87NO9P
MW829.17
InChIKeyPWVUGXXQAYIAQE-ZPXPJJLONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms146
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds145
Rotat_Bonds48
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.78
logP12.3789
PSA166.04
MR242.39
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-644.28658
PM7_Total_Energy_ev-9852.54287
PM7_Electronic_Energy_ev-122981.18477
PM7_Dipole_Debye50.75587
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.129
PM7_LUMO_Energy_ev1.878
PM7_COSMO_Area_square_ang876.14
PM7_COSMO_Volue_cubic_ang1188.11
PM7_Electron_Affinity_ev-1.878
PM7_Ionization_Energy_ev6.129
PM7_Energy_Gap_ev8.007
PM7_Global_Hardness_ev4.0035
PM7_Global_Softness_ev0.24978144123891594
PM7_Chemical_Potential_ev-2.1255
PM7_Electronigativity_ev2.1255
PM7_Back_Donation_Energy_ev-1.000875
PM7_Electrophilicity_ev0.5642250843012364
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-icosoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43-44H,3-11,13,15-17,19,21-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC46H87NO9P/h47H/q-1
InChI_3D1S/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43-44H,3-11,13,15-17,19,21-42,47H2,1-2H3,(H,49,50)(H,51,52)/p+1/b14-12-,20-18-/t43-,44+/m1/s1
AuxInfo1/1/N:8,7,14,13,19,18,22,15,25,10,27,3,28,1,29,9,30,2,31,4,32,11,33,16,34,20,35,23,36,26,37,24,38,21,39,17,40,12,41,43,44,42,46,45,5,6,47,48,49,51,50,52,54,56,55,53,57/E:(49,50)(51,52)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;;s6s42;s43s44;s45;d5;d6;;s6;;s5s46;s41s43;s42;s44;d50s52s55s56;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7,10.3923,0;-2.3039,15.9904,0;2,-5.1962,0;-26.0526,1.1244,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-6.5,9.5263,0;1.5,-4.3301,0;-25.1865,1.6244,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;1,-3.4641,0;-24.3205,2.1244,0;-3.5,4.3301,0;-5.5,7.7942,0;-23.4545,2.6244,0;-4,5.1962,0;-5,6.9282,0;-22.5885,3.1244,0;-4.5,6.0622,0;-21.7224,3.6244,0;-20.8564,4.1244,0;-19.9904,4.6244,0;-19.1244,5.1244,0;-18.2583,5.6244,0;-17.3923,6.1244,0;-16.5263,6.6244,0;-15.6603,7.1244,0;-14.7942,7.6244,0;-13.9282,8.1244,0;-13.0622,8.6244,0;-12.1962,9.1244,0;-11.3301,9.6244,0;-10.4641,10.1244,0;-9.5981,10.6244,0;-2.6699,14.6244,0;-7.866,11.6244,0;-6.134,12.6244,0;-1.8039,15.1244,0;-7,12.1244,0;-.9378,15.6244,0;-8,10.3923,0;-3.3039,15.9904,0;-3.9019,12.7583,0;-1.8039,16.8564,0;-4.9019,14.4904,0;-6.5,11.2583,0;-8.7321,11.1244,0;-3.5359,14.1244,0;-5.268,13.1244,0;-4.4019,13.6244,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-26.3026,1.5574,0;-25.8026,.6914,0;-26.4856,.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;-24.9365,1.1914,0;-25.4365,2.0574,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;-24.0705,1.6913,0;-24.5705,2.5574,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-23.2045,2.1913,0;-23.7045,3.0574,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-22.3385,2.6913,0;-22.8385,3.5574,0;-4.067,6.3122,0;-4.933,5.8122,0;-21.4724,3.1913,0;-21.9724,4.0574,0;-20.6064,3.6913,0;-21.1064,4.5574,0;-19.7404,4.1913,0;-20.2404,5.0574,0;-18.8744,4.6913,0;-19.3744,5.5574,0;-18.0083,5.1913,0;-18.5083,6.0574,0;-17.1423,5.6913,0;-17.6423,6.5574,0;-16.2763,6.1913,0;-16.7763,7.0574,0;-15.4103,6.6913,0;-15.9103,7.5574,0;-14.5442,7.1913,0;-15.0442,8.0574,0;-13.6782,7.6913,0;-14.1782,8.5574,0;-12.8122,8.1913,0;-13.3122,9.0574,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-11.0801,9.1913,0;-11.5801,10.0574,0;-10.2141,9.6913,0;-10.7141,10.5574,0;-9.3481,10.1913,0;-9.8481,11.0574,0;-2.9199,15.0574,0;-2.4199,14.1913,0;-8.116,12.0574,0;-7.616,11.1913,0;-5.884,12.1913,0;-6.384,13.0574,0;-1.5539,14.6913,0;-7.25,12.5574,0;-.6878,15.1913,0;-1.1878,16.0574,0;-.5048,15.8744,0;
DuplicatesChEBI184230_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184230_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184230_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184230_s0_p7.sdf