CompChem-Database: details for selected entry

ChEBI179032_s0 (95081)

FormulaC42H80NO8P
MW758.07
InChIKeyRYIJQXSQQBMLCT-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
XLogP12.03
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-501.10653
PM7_Total_Energy_ev-8967.0195
PM7_Electronic_Energy_ev-120134.33198
PM7_Dipole_Debye18.21049
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.112
PM7_LUMO_Energy_ev-0.575
PM7_COSMO_Area_square_ang695.96
PM7_COSMO_Volue_cubic_ang1098.05
PM7_Electron_Affinity_ev0.575
PM7_Ionization_Energy_ev8.112
PM7_Energy_Gap_ev7.537
PM7_Global_Hardness_ev3.7685
PM7_Global_Softness_ev0.265357569324665
PM7_Chemical_Potential_ev-4.3435
PM7_Electronigativity_ev4.3435
PM7_Back_Donation_Energy_ev-0.942125
PM7_Electrophilicity_ev2.503116923178984
OPENEYE_Name[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-heptadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
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/h12,14,18,20,40H,6-11,13,15-17,19,21-39H2,1-5H3
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/h12,14,18,20,40H,6-11,13,15-17,19,21-39H2,1-5H3/p+1/b14-12-,20-18-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,19,23,13,27,3,30,1,32,12,34,2,36,4,37,14,35,20,33,24,31,28,29,25,26,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32;s33;s34;s35s36;;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-4.366,11.0263,0;1.5,-4.3301,0;-4.366,27.0263,0;4.5,9.5263,0;3.5,10.5263,0;3.5,8.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;-4.366,12.0263,0;1,-3.4641,0;-4.366,26.0263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;-4.366,13.0263,0;-4.366,25.0263,0;-3.5,4.3301,0;-4.5,6.0622,0;-4.366,14.0263,0;-4.366,24.0263,0;-4,5.1962,0;-4.366,15.0263,0;-4.366,23.0263,0;-4.366,16.0263,0;-4.366,22.0263,0;-4.366,17.0263,0;-4.366,21.0263,0;-4.366,18.0263,0;-4.366,20.0263,0;-4.366,19.0263,0;2.5,9.5263,0;1.5,9.5263,0;-4.5,9.5263,0;-2.5,9.5263,0;-3.5,9.5263,0;3.5,9.5263,0;-.5,10.5263,0;-7,8.6603,0;-5.2321,10.5263,0;-.5,8.5263,0;-5.5,9.5263,0;-3.5,10.5263,0;.5,9.5263,0;-1.5,9.5263,0;-.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-4.866,27.0263,0;-3.866,27.0263,0;-4.366,27.5263,0;4.5,9.0263,0;4.5,10.0263,0;5,9.5263,0;4,10.5263,0;3,10.5263,0;3.5,11.0263,0;3,8.5263,0;4,8.5263,0;3.5,8.0263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;-4.866,12.0263,0;-3.866,12.0263,0;1.433,-3.2141,0;.567,-3.7141,0;-3.866,26.0263,0;-4.866,26.0263,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.866,13.0263,0;-3.866,13.0263,0;-3.866,25.0263,0;-4.866,25.0263,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-4.866,14.0263,0;-3.866,14.0263,0;-3.866,24.0263,0;-4.866,24.0263,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.866,15.0263,0;-3.866,15.0263,0;-3.866,23.0263,0;-4.866,23.0263,0;-4.866,16.0263,0;-3.866,16.0263,0;-3.866,22.0263,0;-4.866,22.0263,0;-4.866,17.0263,0;-3.866,17.0263,0;-3.866,21.0263,0;-4.866,21.0263,0;-4.866,18.0263,0;-3.866,18.0263,0;-3.866,20.0263,0;-4.866,20.0263,0;-4.866,19.0263,0;-3.866,19.0263,0;2.5,9.0263,0;2.5,10.0263,0;1.5,10.0263,0;1.5,9.0263,0;-4.5,9.0263,0;-4.5,10.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;-3.5,9.0263,0;
DuplicatesChEBI179032_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179032_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179032_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179032_s0.sdf