CompChem-Database: details for selected entry

ChEBI179035_s0_p7 (95086)

FormulaC42H80NO8P
MW758.07
InChIKeyWCAYNWSRHMDUFR-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
XLogP12.47
logP11.282
PSA145.81
MR221.59
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-528.37815
PM7_Total_Energy_ev-8968.22802
PM7_Electronic_Energy_ev-118347.63063
PM7_Dipole_Debye8.17712
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.717
PM7_LUMO_Energy_ev0.405
PM7_COSMO_Area_square_ang763.98
PM7_COSMO_Volue_cubic_ang1075.34
PM7_Electron_Affinity_ev-0.405
PM7_Ionization_Energy_ev8.717
PM7_Energy_Gap_ev9.122
PM7_Global_Hardness_ev4.561
PM7_Global_Softness_ev0.21925016443762332
PM7_Chemical_Potential_ev-4.156
PM7_Electronigativity_ev4.156
PM7_Back_Donation_Energy_ev-1.14025
PM7_Electrophilicity_ev1.8934812541109405
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-nonadecanoyloxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
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/h12,14,18,20,40H,3-11,13,15-17,19,21-39,43H2,1-2H3,(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/h12,14,18,20,40H,3-11,13,15-17,19,21-39,43H2,1-2H3,(H,46,47)/p+1/b14-12-,20-18-/t40-/m1/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,37,4,35,11,33,17,31,22,29,26,27,23,24,18,19,12,13,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;2,-5.1962,0;10.8205,-16.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;9.9545,-16.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;9.0884,-15.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;8.2224,-15.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;7.3564,-14.7942,0;-.4378,-10.2942,0;6.4904,-14.2942,0;.4282,-10.7942,0;5.6243,-13.7942,0;1.2942,-11.2942,0;4.7583,-13.2942,0;2.1602,-11.7942,0;3.8923,-12.7942,0;3.0263,-12.2942,0;-9.5,-12.9904,0;-9,-12.1244,0;-6,-6.9282,0;-7,-8.6603,0;-6.5,-7.7942,0;-10,-13.8564,0;-7,-5.1962,0;-4.768,-6.7942,0;-7.134,-10.8923,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-8.5,-11.2583,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.0705,-16.3612,0;10.5705,-17.2272,0;11.2535,-17.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;9.7045,-16.7272,0;10.2045,-15.8612,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;8.8384,-16.2272,0;9.3384,-15.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;7.9724,-15.7272,0;8.4724,-14.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;3.2763,-11.8612,0;2.7763,-12.7272,0;-9.067,-13.2404,0;-9.933,-12.7404,0;-9.433,-11.8744,0;-8.567,-12.3744,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-6.933,-7.5442,0;-9.567,-14.1064,0;-10.433,-13.6064,0;-10.25,-14.2894,0;
DuplicatesChEBI179035_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179035_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179035_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179035_s0_p7.sdf