CompChem-Database: details for selected entry

ChEBI179020_s0 (95071)

FormulaC42H80NO8P
MW758.07
InChIKeyIPVXFAFRWUVOLG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain16
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.62
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-489.74558
PM7_Total_Energy_ev-8966.67668
PM7_Electronic_Energy_ev-118339.00965
PM7_Dipole_Debye21.78591
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.806
PM7_LUMO_Energy_ev-1.275
PM7_COSMO_Area_square_ang736.29
PM7_COSMO_Volue_cubic_ang1102.02
PM7_Electron_Affinity_ev1.275
PM7_Ionization_Energy_ev7.806
PM7_Energy_Gap_ev6.531
PM7_Global_Hardness_ev3.2655
PM7_Global_Softness_ev0.3062318174858368
PM7_Chemical_Potential_ev-4.5405
PM7_Electronigativity_ev4.5405
PM7_Back_Donation_Energy_ev-0.816375
PM7_Electrophilicity_ev3.156659049150207
OPENEYE_Name[(2~{R})-2,3-bis[[(~{Z})-heptadec-10-enoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=CCCCCCC)CCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=CCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/p+1/b18-16-,19-17-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,18,19,26,27,28,29,20,21,12,13,1,2,3,4,14,15,22,23,30,31,34,35,36,37,32,33,24,25,16,17,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20s26;s21s27;s22;s23;s24;s25;s30;s31;s32s34;s33s35;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1.6603,-16.3923,0;-.5,-.866,0;-2.6603,-16.3923,0;-6.9282,-5.732,0;-7.1603,-8.5981,0;-3,5.1962,0;1.3397,-11.1962,0;-15.5885,-11.732,0;-15.2224,-10.366,0;-14.2224,-12.0981,0;-.5,.866,0;-1.1603,-15.5263,0;0,-1.7321,0;-3.1603,-15.5263,0;-6.0622,-5.232,0;-6.6603,-9.4641,0;-2.5,4.3301,0;.8397,-12.0622,0;-1,1.7321,0;-.6603,-14.6603,0;-.866,-2.2321,0;-3.6603,-14.6603,0;-5.1962,-4.732,0;-6.1603,-10.3301,0;-2,3.4641,0;.3397,-12.9282,0;-1.5,2.5981,0;-.1603,-13.7942,0;-1.7321,-2.7321,0;-4.1603,-13.7942,0;-4.3301,-4.232,0;-5.6603,-11.1962,0;-2.5981,-3.2321,0;-4.6603,-12.9282,0;-3.4641,-3.7321,0;-5.1603,-12.0622,0;-13.8564,-10.732,0;-12.9904,-10.232,0;-7.7942,-7.232,0;-9.5263,-8.232,0;-8.6603,-7.732,0;-14.7224,-11.232,0;-10.7583,-10.0981,0;-7.7942,-5.232,0;-6.6603,-7.732,0;-11.7583,-8.366,0;-6.9282,-6.732,0;-8.1603,-8.5981,0;-12.1244,-9.732,0;-10.3923,-8.732,0;-11.2583,-9.232,0;.5,0,0;-1.4103,-16.8253,0;-1,-.866,0;-2.9103,-16.8253,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;.9067,-10.9462,0;1.7728,-11.4462,0;1.5897,-10.7631,0;-15.3385,-12.1651,0;-15.8385,-11.299,0;-16.0215,-11.982,0;-15.6555,-10.616,0;-14.7894,-10.116,0;-15.4724,-9.933,0;-13.7894,-11.8481,0;-14.6555,-12.3481,0;-13.9724,-12.5311,0;-.933,.616,0;-.067,1.116,0;-1.5933,-15.2763,0;-.7272,-15.7763,0;.433,-1.4821,0;.25,-2.1651,0;-3.5933,-15.7763,0;-2.7272,-15.2763,0;-5.8122,-5.6651,0;-6.3122,-4.799,0;-6.2272,-9.2141,0;-7.0933,-9.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;1.2728,-12.3122,0;.4067,-11.8122,0;-.567,1.9821,0;-1.433,1.4821,0;-1.0933,-14.4103,0;-.2272,-14.9103,0;-.616,-2.6651,0;-1.116,-1.799,0;-4.0933,-14.9103,0;-3.2272,-14.4103,0;-5.4462,-4.299,0;-4.9462,-5.1651,0;-5.7272,-10.0801,0;-6.5933,-10.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;.7728,-13.1782,0;-.0933,-12.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;-.5933,-13.5442,0;.2728,-14.0442,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-4.5933,-14.0442,0;-3.7272,-13.5442,0;-4.5801,-3.799,0;-4.0801,-4.6651,0;-5.2272,-10.9462,0;-6.0933,-11.4462,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-5.0933,-13.1782,0;-4.2272,-12.6782,0;-3.7141,-3.299,0;-3.2141,-4.1651,0;-4.7272,-11.8122,0;-5.5933,-12.3122,0;-13.6064,-11.1651,0;-14.1064,-10.299,0;-13.2404,-9.799,0;-12.7404,-10.6651,0;-8.0442,-6.799,0;-7.5442,-7.6651,0;-9.2763,-8.6651,0;-9.7763,-7.799,0;-8.9103,-7.299,0;
DuplicatesChEBI179020_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179020_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179020_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179020_s0.sdf