CompChem-Database: details for selected entry

ChEBI179034_s0_p7 (95084)

FormulaC42H80NO8P
MW758.07
InChIKeyVYGBMMLRWMCCRC-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.07
logP11.282
PSA145.81
MR221.59
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-527.41997
PM7_Total_Energy_ev-8968.21074
PM7_Electronic_Energy_ev-122179.21696
PM7_Dipole_Debye8.35535
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.854
PM7_LUMO_Energy_ev0.734
PM7_COSMO_Area_square_ang723.85
PM7_COSMO_Volue_cubic_ang1086.88
PM7_Electron_Affinity_ev-0.734
PM7_Ionization_Energy_ev8.854
PM7_Energy_Gap_ev9.588
PM7_Global_Hardness_ev4.794
PM7_Global_Softness_ev0.20859407592824364
PM7_Chemical_Potential_ev-4.06
PM7_Electronigativity_ev4.06
PM7_Back_Donation_Energy_ev-1.1985
PM7_Electrophilicity_ev1.7191906549853984
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-nonadec-9-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/p+1/b20-18-,21-19-/t40-/m1/s1
AuxInfo1/1/N:8,7,16,15,24,23,32,31,37,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28;s32s36;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;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;s43;s43;s43;/rC:;-13.7942,3.1603,0;-.5,-.866,0;-14.6603,3.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-14.6603,12.6603,0;-.5,.866,0;-12.9282,3.6603,0;-1.5,-.866,0;-14.6603,4.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-14.6603,11.6603,0;-1,1.7321,0;-12.0622,4.1603,0;-2.5,-.866,0;-14.6603,5.6603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-14.6603,10.6603,0;-1.5,2.5981,0;-11.1962,4.6603,0;-3.5,-.866,0;-14.6603,6.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-14.6603,9.6603,0;-2,3.4641,0;-10.3301,5.1603,0;-4.5,-.866,0;-14.6603,7.6603,0;-14.6603,8.6603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-3.5,7.7942,0;-6,6.6603,0;-8.366,10.7583,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-13.7942,2.6603,0;-.25,-1.299,0;-15.0933,3.4103,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-14.1603,12.6603,0;-15.1603,12.6603,0;-14.6603,13.1603,0;-.933,.616,0;-.067,1.116,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-1.5,-.366,0;-1.5,-1.366,0;-14.1603,4.6603,0;-15.1603,4.6603,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-15.1603,11.6603,0;-14.1603,11.6603,0;-1.433,1.4821,0;-.567,1.9821,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.5,-1.366,0;-2.5,-.366,0;-14.1603,5.6603,0;-15.1603,5.6603,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-15.1603,10.6603,0;-14.1603,10.6603,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-3.5,-1.366,0;-3.5,-.366,0;-14.1603,6.6603,0;-15.1603,6.6603,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-15.1603,9.6603,0;-14.1603,9.6603,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-4.5,-1.366,0;-4.5,-.366,0;-14.1603,7.6603,0;-15.1603,7.6603,0;-15.1603,8.6603,0;-14.1603,8.6603,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;
DuplicatesChEBI179034_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p7.sdf