CompChem-Database: details for selected entry

ChEBI189860_s0 (103980)

FormulaC43H74NO8P
MW764.03
InChIKeyNHTLNXKTYAMULV-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.84
logP9.8985
PSA122.61
MR224.69
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-425.26665
PM7_Total_Energy_ev-9006.61694
PM7_Electronic_Energy_ev-121800.8998
PM7_Dipole_Debye9.54601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.618
PM7_LUMO_Energy_ev0.396
PM7_COSMO_Area_square_ang704.74
PM7_COSMO_Volue_cubic_ang1097.6
PM7_Electron_Affinity_ev-0.396
PM7_Ionization_Energy_ev8.618
PM7_Energy_Gap_ev9.014
PM7_Global_Hardness_ev4.507
PM7_Global_Softness_ev0.2218770800976259
PM7_Chemical_Potential_ev-4.111
PM7_Electronigativity_ev4.111
PM7_Back_Donation_Energy_ev-1.12675
PM7_Electrophilicity_ev1.8748969380962948
OPENEYE_Name[(2~{R})-2,3-bis[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy]propyl] 2-(dimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI1/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3,(H,47,48)/f/h44H
InChI_3D1S/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3,(H,47,48)/p+1/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t41-/m1/s1
AuxInfo1/1/N:15,16,17,18,23,24,9,10,5,6,19,20,1,2,3,4,21,22,7,8,11,12,25,26,29,30,33,34,37,38,35,36,31,32,27,28,39,40,41,42,43,13,14,44,46,47,45,48,49,51,52,50,53/E:(3,4)(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;s1s5;s2s6;s3s7;s4s8;s9s15;s10s16;s11;s12;s13;s14;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34s36;;s39;;;s41s42;s17s18s39;;d13;d14;;s13s41;s14s43;s40;s42;s45d48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s44;/rC:;-12.634,9.9019,0;-.5,-.866,0;-13.5,9.4019,0;-1,1.7321,0;-12.634,11.9019,0;-2.5,-.866,0;-13.5,7.4019,0;-.5,2.5981,0;-11.768,12.4019,0;-3,-1.7321,0;-14.366,6.9019,0;-11,-1.7321,0;-14.366,-1.0981,0;-1.5,4.3301,0;-11.768,14.4019,0;-20.5,-3.5981,0;-21.5,-2.5981,0;-.5,.866,0;-12.634,10.9019,0;-1.5,-.866,0;-13.5,8.4019,0;-1,3.4641,0;-11.768,13.4019,0;-4,-1.7321,0;-14.366,5.9019,0;-10,-1.7321,0;-14.366,-.0981,0;-5,-1.7321,0;-14.366,4.9019,0;-9,-1.7321,0;-14.366,.9019,0;-6,-1.7321,0;-14.366,3.9019,0;-8,-1.7321,0;-14.366,1.9019,0;-7,-1.7321,0;-14.366,2.9019,0;-19.5,-2.5981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-16.5,-1.5981,0;-11.5,-.866,0;-15.2321,-1.5981,0;-16.5,-3.5981,0;-11.5,-2.5981,0;-13.5,-1.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.5,0,0;-12.201,9.6519,0;-.25,-1.299,0;-13.933,9.6519,0;-1.5,1.7321,0;-13.067,12.1519,0;-2.75,-.433,0;-13.067,7.1519,0;0,2.5981,0;-11.3349,12.1519,0;-2.75,-2.1651,0;-14.799,7.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.268,14.4019,0;-11.268,14.4019,0;-11.768,14.9019,0;-20,-3.5981,0;-21,-3.5981,0;-20.5,-4.0981,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-22,-2.5981,0;-.933,.616,0;-.067,1.116,0;-13.134,10.9019,0;-12.134,10.9019,0;-1.5,-.366,0;-1.5,-1.366,0;-13,8.4019,0;-14,8.4019,0;-1.433,3.2141,0;-.567,3.7141,0;-12.268,13.4019,0;-11.268,13.4019,0;-4,-2.2321,0;-4,-1.2321,0;-13.866,5.9019,0;-14.866,5.9019,0;-10,-1.2321,0;-10,-2.232,0;-14.866,-.0981,0;-13.866,-.0981,0;-5,-2.2321,0;-5,-1.2321,0;-13.866,4.9019,0;-14.866,4.9019,0;-9,-1.2321,0;-9,-2.2321,0;-14.866,.9019,0;-13.866,.9019,0;-6,-2.2321,0;-6,-1.2321,0;-13.866,3.9019,0;-14.866,3.9019,0;-8,-1.2321,0;-8,-2.2321,0;-14.866,1.9019,0;-13.866,1.9019,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,2.9019,0;-14.866,2.9019,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-13.5,-3.0981,0;-20.5,-2.0981,0;
DuplicatesChEBI189860_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189860_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189860_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189860_s0.sdf