CompChem-Database: details for selected entry

ChEBI188113_s0_p7 (102478)

FormulaC45H79NO10P
MW825.09
InChIKeyCVEUEXBEPWPZSW-BAUPNNEWNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds137
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9
logP11.0674
PSA183.11
MR236.835
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-637.20211
PM7_Total_Energy_ev-9915.57829
PM7_Electronic_Energy_ev-136502.79599
PM7_Dipole_Debye11.59497
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.018
PM7_LUMO_Energy_ev2.553
PM7_COSMO_Area_square_ang771.3
PM7_COSMO_Volue_cubic_ang1152.56
PM7_Electron_Affinity_ev-2.553
PM7_Ionization_Energy_ev6.018
PM7_Energy_Gap_ev8.571
PM7_Global_Hardness_ev4.2855
PM7_Global_Softness_ev0.2333450005833625
PM7_Chemical_Potential_ev-1.7325
PM7_Electronigativity_ev1.7325
PM7_Back_Donation_Energy_ev-1.071375
PM7_Electrophilicity_ev0.3501990724536227
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H79NO10P/h46H/q-1
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b12-10-,13-11-,18-16-,19-17-/t41-,42+/m1/s1
AuxInfo1/1/N:13,12,23,22,30,24,25,16,17,5,6,1,2,14,15,3,4,7,8,19,27,32,36,18,38,40,26,39,31,37,35,33,34,28,29,20,21,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16s22;s17;s18;s19;s20;s21;s23s25;s26;s27;s28;s29;s31s34;s32;s33;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s45;s46;s46;s46;/rC:;-20.7224,1.8923,0;-1,1.7321,0;-18.9904,2.8923,0;-.5,-.866,0;-20.7224,.8923,0;-2,1.7321,0;-18.9904,3.8923,0;-8.5981,9.8923,0;-6,8.6603,0;-1.3038,14.2583,0;1.5,-4.3301,0;-16.3923,-1.6077,0;-.5,.866,0;-19.8564,2.3923,0;0,-1.7321,0;-19.8564,.3923,0;-2.5,2.5981,0;-18.1244,4.3923,0;-9.4641,9.3923,0;-5.5,7.7942,0;1,-3.4641,0;-17.2583,-1.1077,0;.5,-2.5981,0;-18.9904,-.1077,0;-3,3.4641,0;-17.2583,4.8923,0;-10.3301,8.8923,0;-5,6.9282,0;-18.1244,-.6077,0;-3.5,4.3301,0;-16.3923,5.3923,0;-11.1962,8.3923,0;-4.5,6.0622,0;-4,5.1962,0;-15.5263,5.8923,0;-12.0622,7.8923,0;-14.6603,6.3923,0;-12.9282,7.3923,0;-13.7942,6.8923,0;-1.6699,12.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-.8038,13.3923,0;-6,10.3923,0;.0622,13.8923,0;-8.5981,10.8923,0;-7,8.6603,0;-2.3038,14.2583,0;-2.9019,11.0263,0;-.8038,15.1244,0;-3.9019,12.7583,0;-7.7321,9.3923,0;-5.5,9.5263,0;-2.5359,12.3923,0;-4.2679,11.3923,0;-3.4019,11.8923,0;.5,0,0;-21.1554,2.1423,0;-.75,2.1651,0;-18.5574,2.6423,0;-1,-.866,0;-21.1554,.6423,0;-2.25,1.299,0;-19.4234,4.1423,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-16.1423,-1.1747,0;-16.6423,-2.0407,0;-15.9593,-1.8577,0;-.933,.616,0;-.067,1.116,0;-19.6064,1.9593,0;-20.1064,2.8253,0;.433,-1.4821,0;-.433,-1.9821,0;-19.6064,.8253,0;-20.1064,-.0407,0;-2.067,2.8481,0;-2.933,2.3481,0;-17.8744,3.9593,0;-18.3744,4.8253,0;-9.7141,9.8253,0;-9.2141,8.9593,0;-5.933,7.5442,0;-5.067,8.0442,0;1.433,-3.2141,0;.567,-3.7141,0;-17.5083,-1.5407,0;-17.0083,-.6747,0;.933,-2.3481,0;.067,-2.8481,0;-18.7404,.3253,0;-19.2404,-.5407,0;-2.567,3.7141,0;-3.433,3.2141,0;-17.0083,4.4593,0;-17.5083,5.3253,0;-10.5801,9.3253,0;-10.0801,8.4593,0;-5.433,6.6782,0;-4.567,7.1782,0;-18.3744,-1.0407,0;-17.8744,-.1747,0;-3.067,4.5801,0;-3.933,4.0801,0;-16.1423,4.9593,0;-16.6423,5.8253,0;-11.4462,8.8253,0;-10.9462,7.9593,0;-4.933,5.8122,0;-4.067,6.3122,0;-3.567,5.4462,0;-4.433,4.9462,0;-15.2763,5.4593,0;-15.7763,6.3253,0;-12.3122,8.3253,0;-11.8122,7.4593,0;-14.4103,5.9593,0;-14.9103,6.8253,0;-13.1782,7.8253,0;-12.6782,6.9593,0;-13.5442,6.4593,0;-14.0442,7.3253,0;-1.9199,13.3253,0;-1.4199,12.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-.5538,12.9593,0;-6.25,10.8253,0;.3122,13.4593,0;-.1878,14.3253,0;.4952,14.1423,0;
DuplicatesChEBI188113_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p7.sdf