CompChem-Database: details for selected entry

ChEBI191108_s0_p7 (104969)

FormulaC45H78NO9P
MW808.09
InChIKeyLGCVHGQURUDXEB-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers3
ONatoms10
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.45
logP10.7675
PSA158.34
MR233.56
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-464.8674
PM7_Total_Energy_ev-9601.51553
PM7_Electronic_Energy_ev-129020.7961
PM7_Dipole_Debye12.9367
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.093
PM7_LUMO_Energy_ev0.265
PM7_COSMO_Area_square_ang776.86
PM7_COSMO_Volue_cubic_ang1131.06
PM7_Electron_Affinity_ev-0.265
PM7_Ionization_Energy_ev9.093
PM7_Energy_Gap_ev9.358
PM7_Global_Hardness_ev4.679
PM7_Global_Softness_ev0.21372088053002777
PM7_Chemical_Potential_ev-4.414
PM7_Electronigativity_ev4.414
PM7_Back_Donation_Energy_ev-1.16975
PM7_Electrophilicity_ev2.0820042744176104
OPENEYE_Name2-azaniumylethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-18-[(2~{R},3~{R})-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoyl]oxy-3-octadecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCC1C(O1)CC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@H]1O[C@@H]1CC)CO[P@](=O)(OCC[NH3+])O
InChI1/C45H78NO9P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(47)51-39-41(40-53-56(49,50)52-38-37-46)54-45(48)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43-42(4-2)55-43/h12,14,18-19,21-22,27-28,30-31,41-43H,3-11,13,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,49,50)/f/h46H
InChI_3D1S/C45H78NO9P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(47)51-39-41(40-53-56(49,50)52-38-37-46)54-45(48)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43-42(4-2)55-43/h12,14,18-19,21-22,27-28,30-31,41-43H,3-11,13,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,49,50)/p+1/b14-12-,21-18-,22-19-,30-27-,31-28-/t41-,42+,43+/m0/s1
AuxInfo1/1/N:16,15,26,25,28,30,32,34,36,38,40,2,39,1,18,17,37,4,3,35,6,5,33,20,19,31,8,7,29,10,9,27,22,21,23,24,41,42,43,44,45,14,13,11,12,46,47,48,49,51,52,54,55,53,50,56/E:(49,50)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12s22;s14s15;s16;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s41;d11;d12;;s13s14;;s11s43;s12s45;s42;s44;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s15;s16;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;s46;s46;/rC:-2.9189,-6.5939,0;-2.1526,-7.2365,0;-2.5723,-4.6242,0;-2.4992,-9.2062,0;-1.6327,-4.2818,0;-1.7329,-9.8487,0;-1.2862,-2.3121,0;-2.0795,-11.8184,0;-.3466,-1.9697,0;-1.3132,-12.461,0;-.6339,-18.029,0;-1.8331,-15.4156,0;;1,0,0;2.8799,.6827,0;16.1089,-20.9749,0;-2.7456,-5.6091,0;-2.3259,-8.2213,0;-1.4594,-3.297,0;-1.9062,-10.8336,0;-.1733,-.9849,0;-1.4865,-13.4458,0;.351,-18.2022,0;-1.6598,-14.4307,0;1.9399,.3413,0;15.1241,-20.8016,0;1.3359,-18.3755,0;14.1392,-20.6283,0;2.3208,-18.5488,0;13.1543,-20.455,0;3.3056,-18.7221,0;12.1695,-20.2817,0;4.2905,-18.8954,0;11.1846,-20.1084,0;5.2754,-19.0687,0;10.1997,-19.9352,0;6.2602,-19.242,0;9.2149,-19.7619,0;7.2451,-19.4153,0;8.23,-19.5886,0;-8.8552,-15.7031,0;-7.8703,-15.8763,0;-1.9611,-16.9161,0;-3.9308,-16.5695,0;-2.946,-16.7428,0;-9.0285,-16.6879,0;-1.2764,-18.7952,0;-1.0668,-16.0581,0;-5.7273,-15.2381,0;.5,.8682,0;-6.0739,-17.2078,0;-.9762,-17.0894,0;-2.7727,-15.7579,0;-6.8854,-16.0496,0;-4.9157,-16.3962,0;-5.9006,-16.2229,0;-3.3887,-6.7651,0;-1.6828,-7.0653,0;-2.9554,-4.3029,0;-2.969,-9.3774,0;-1.2496,-4.6031,0;-1.2631,-9.6775,0;-1.6693,-1.9908,0;-2.5493,-11.9896,0;.0366,-2.291,0;-.8434,-12.2898,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;16.0223,-21.4673,0;16.1956,-20.4825,0;16.6014,-21.0615,0;-3.238,-5.5224,0;-2.2532,-5.6957,0;-2.8183,-8.1347,0;-1.8335,-8.308,0;-1.9519,-3.2103,0;-.967,-3.3836,0;-2.3986,-10.7469,0;-1.4138,-10.9202,0;-.6657,-.8982,0;.3191,-1.0715,0;-1.9789,-13.3592,0;-.9941,-13.5325,0;.2644,-18.6947,0;.4377,-17.7098,0;-1.1674,-14.5173,0;-2.1522,-14.3441,0;1.7693,.8113,0;2.1106,-.1286,0;15.2107,-20.3092,0;15.0374,-21.294,0;1.2492,-18.868,0;1.4225,-17.8831,0;14.2259,-20.1359,0;14.0526,-21.1208,0;2.2341,-19.0413,0;2.4074,-18.0564,0;13.241,-19.9626,0;13.0677,-20.9475,0;3.219,-19.2146,0;3.3923,-18.2297,0;12.2561,-19.7893,0;12.0828,-20.7742,0;4.2039,-19.3878,0;4.3771,-18.403,0;11.2712,-19.616,0;11.0979,-20.6009,0;5.1887,-19.5611,0;5.362,-18.5763,0;10.2864,-19.4427,0;10.1131,-20.4276,0;6.1736,-19.7344,0;6.3469,-18.7496,0;9.3015,-19.2694,0;9.1282,-20.2543,0;7.1585,-19.9077,0;7.3318,-18.9228,0;8.3166,-19.0961,0;8.1433,-20.081,0;-9.3476,-15.6164,0;-8.7685,-15.2106,0;-7.957,-16.3688,0;-7.7837,-15.3839,0;-2.0477,-17.4085,0;-1.8744,-16.4237,0;-3.8442,-16.0771,0;-4.0175,-17.0619,0;-3.0326,-17.2352,0;-9.5209,-16.6013,0;-8.536,-16.7746,0;-9.1151,-17.1804,0;
DuplicatesChEBI191108_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191108_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191108_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191108_s0_p7.sdf