CompChem-Database: details for selected entry

ChEBI179086_s0_p7 (95132)

FormulaC39H74NO8P
MW715.99
InChIKeyQTOKXCZIKCAIQA-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds123
Rotat_Bonds40
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.99
logP10.1117
PSA145.81
MR207.169
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-504.92578
PM7_Total_Energy_ev-8517.84662
PM7_Electronic_Energy_ev-113772.31454
PM7_Dipole_Debye6.85864
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.283
PM7_LUMO_Energy_ev0.218
PM7_COSMO_Area_square_ang659.11
PM7_COSMO_Volue_cubic_ang1012.18
PM7_Electron_Affinity_ev-0.218
PM7_Ionization_Energy_ev9.283
PM7_Energy_Gap_ev9.501
PM7_Global_Hardness_ev4.7505
PM7_Global_Softness_ev0.2105041574571098
PM7_Chemical_Potential_ev-4.5325
PM7_Electronigativity_ev4.5325
PM7_Back_Donation_Energy_ev-1.187625
PM7_Electrophilicity_ev2.162251999789496
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/p+1/b13-11-,16-15-/t37-/m1/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30s31;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;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;s40;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,4.9641,0;2,-5.1962,0;13.134,15.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,5.9641,0;1.5,-4.3301,0;13.134,14.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,13.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,12.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,11.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,10.9641,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;12,1.7321,0;12.2679,4.4641,0;17,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,15.9641,0;13.634,15.9641,0;13.134,16.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,14.9641,0;12.634,14.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,13.9641,0;12.634,13.9641,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;13.634,12.9641,0;12.634,12.9641,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,8.9641,0;13.634,8.9641,0;13.634,11.9641,0;12.634,11.9641,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,9.9641,0;13.634,9.9641,0;13.634,10.9641,0;12.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;21,3.9641,0;21,2.9641,0;21.5,3.4641,0;
DuplicatesChEBI179086_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.sdf