CompChem-Database: details for selected entry

ChEBI178454_s0_p7 (94587)

FormulaC42H82NO8P
MW760.09
InChIKeyNQPXPQCQPMEMBK-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.13
logP11.506
PSA145.81
MR222.064
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-551.00215
PM7_Total_Energy_ev-8995.93968
PM7_Electronic_Energy_ev-122990.40513
PM7_Dipole_Debye10.8745
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.96
PM7_LUMO_Energy_ev0.686
PM7_COSMO_Area_square_ang728.94
PM7_COSMO_Volue_cubic_ang1117.76
PM7_Electron_Affinity_ev-0.686
PM7_Ionization_Energy_ev8.96
PM7_Energy_Gap_ev9.646
PM7_Global_Hardness_ev4.823
PM7_Global_Softness_ev0.2073398299813394
PM7_Chemical_Potential_ev-4.137
PM7_Electronigativity_ev4.137
PM7_Back_Donation_Energy_ev-1.20575
PM7_Electrophilicity_ev1.7742866473149492
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-nonadecanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=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=CCCCCCCCC
InChI1/C42H82NO8P/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/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H82NO8P/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/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/p+1/b20-18-/t40-/m1/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,7,33,13,31,19,29,25,27,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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:;-.5,-.866,0;-4,6.9282,0;-2.7679,9.5263,0;-8.5,-.866,0;12.8205,18.5263,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1.9019,10.0263,0;-7.5,-.866,0;11.9545,18.0263,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.0359,10.5263,0;-6.5,-.866,0;11.0885,17.5263,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-.1699,11.0263,0;-5.5,-.866,0;10.2224,17.0263,0;-2,3.4641,0;-4.5,-.866,0;.6962,11.5263,0;9.3564,16.5263,0;1.5622,12.0263,0;8.4904,16.0263,0;2.4282,12.5263,0;7.6244,15.5263,0;3.2942,13.0263,0;6.7583,15.0263,0;4.1603,13.5263,0;5.8923,14.5263,0;5.0263,14.0263,0;-7.5,14.7224,0;-7,13.8564,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-8,15.5885,0;-5,6.9282,0;-2.7679,8.5263,0;-5.134,12.6244,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-6.5,12.9904,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;13.0705,18.0933,0;12.5705,18.9593,0;13.2535,18.7763,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;11.7045,18.4593,0;12.2045,17.5933,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;10.8385,17.9593,0;11.3385,17.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;9.9724,17.4593,0;10.4724,16.5933,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.9462,11.0933,0;.4462,11.9593,0;9.1064,16.9593,0;9.6064,16.0933,0;1.8122,11.5933,0;1.3122,12.4593,0;8.2404,16.4593,0;8.7404,15.5933,0;2.6782,12.0933,0;2.1782,12.9593,0;7.3744,15.9593,0;7.8744,15.0933,0;3.5442,12.5933,0;3.0442,13.4593,0;6.5083,15.4593,0;7.0083,14.5933,0;4.4103,13.0933,0;3.9103,13.9593,0;5.6423,14.9593,0;6.1423,14.0933,0;5.2763,13.5933,0;4.7763,14.4593,0;-7.933,14.4724,0;-7.067,14.9724,0;-6.567,14.1064,0;-7.433,13.6064,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-8.433,15.3385,0;-7.567,15.8385,0;-8.25,16.0215,0;
DuplicatesChEBI178454_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p7.sdf