CompChem-Database: details for selected entry

ChEBI179085_s0_p7 (95130)

FormulaC39H74NO8P
MW715.99
InChIKeyOOKVUXFXZHUJGT-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds123
Rotat_Bonds40
Unbranched_Chain16
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.58
logP10.1117
PSA145.81
MR207.169
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-514.38199
PM7_Total_Energy_ev-8518.4985
PM7_Electronic_Energy_ev-104426.31779
PM7_Dipole_Debye7.57758
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.757
PM7_LUMO_Energy_ev0.669
PM7_COSMO_Area_square_ang732.3
PM7_COSMO_Volue_cubic_ang1009.38
PM7_Electron_Affinity_ev-0.669
PM7_Ionization_Energy_ev8.757
PM7_Energy_Gap_ev9.426
PM7_Global_Hardness_ev4.713
PM7_Global_Softness_ev0.21217907914279652
PM7_Chemical_Potential_ev-4.044
PM7_Electronigativity_ev4.044
PM7_Back_Donation_Energy_ev-1.17825
PM7_Electrophilicity_ev1.7349815404201145
OPENEYE_Name2-azaniumylethyl [(2~{R})-2,3-bis[[(~{Z})-heptadec-9-enoyl]oxy]propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37H,3-14,19-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37H,3-14,19-36,40H2,1-2H3,(H,43,44)/p+1/b17-15-,18-16-/t37-/m1/s1
AuxInfo1/1/N:7,8,15,16,23,24,31,32,25,26,17,18,9,10,1,2,3,4,11,12,19,20,27,28,33,34,29,30,21,22,13,14,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s27s29;s28s30;;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:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-3.5,6.0622,0;-11,-18.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-3,5.1962,0;-11,-17.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-2.5,4.3301,0;-11,-16.7321,0;-1.5,2.5981,0;-11,-14.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-2,3.4641,0;-11,-15.7321,0;-4.5,-.866,0;-10.134,-7.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-11,-19.2321,0;-.933,.616,0;-.067,1.116,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI179085_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179085_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179085_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179085_s0_p7.sdf