CompChem-Database: details for selected entry

ChEBI39059_s0 (12618)

FormulaC38H59F18NO8P
MW1030.86
InChIKeyIHPBOVQCHVYNKK-CHPVTLPXNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms125
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds124
Rotat_Bonds39
Unbranched_Chain10
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.2
logP13.0196
PSA118.17
MR202.942
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1253.7377
PM7_Total_Energy_ev-16570.69408
PM7_Electronic_Energy_ev-194168.24874
PM7_Dipole_Debye27.25683
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.659
PM7_LUMO_Energy_ev-4.289
PM7_COSMO_Area_square_ang750.96
PM7_COSMO_Volue_cubic_ang1168.38
PM7_Electron_Affinity_ev4.289
PM7_Ionization_Energy_ev12.659
PM7_Energy_Gap_ev8.37
PM7_Global_Hardness_ev4.185
PM7_Global_Softness_ev0.23894862604540024
PM7_Chemical_Potential_ev-8.474
PM7_Electronigativity_ev8.474
PM7_Back_Donation_Energy_ev-1.04625
PM7_Electrophilicity_ev8.579292234169653
OPENEYE_Name2-[[(2~{S})-2,3-bis(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=O)(CCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILESO=C(OC[C@H](OC(=O)CCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CO[P@](=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI1/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1/fC38H59F18NO8P/h60H/q+1
InChI_3D1S/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1/t28-/m0/s1
AuxInfo1/1/N:3,4,5,14,15,16,17,12,13,18,19,10,11,20,21,8,9,22,23,6,7,24,25,26,27,28,29,30,1,2,31,32,33,34,35,36,37,38,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,39,40,41,42,43,44,46,47,45,66/E:(1,2,3)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52,53)(54,55,56)(60,61)/F:3,4,5,14,15,16,17,12,13,18,19,10,11,20,21,8,9,22,23,6,7,24,25,26,27,28,29,30,1,2,31,32,33,34,35,36,37,38,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,39,40,41,43,42,44,46,47,45,66/E:(1,2,3)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52,53)(54,55,56)/CRV:57+1,61-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOFFFFFFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s26;;;s28s29;s24;s25;s31;s32;s33;s34;s35;s36;s3s4s5s26;d1;d2;;;s1s28;s2s30;s27;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s37;s38;s38;s38;d42s43s46s47;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s43;/rC:;-1.634,2.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-4,-6.9282,0;-1.634,10.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-5,-8.6603,0;-1.634,12.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-9.5263,0;-1.634,13.366,0;-6,-10.3923,0;-1.634,14.366,0;-6.5,-11.2583,0;-1.634,15.366,0;-7,-12.1244,0;-1.634,16.366,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-4.634,-10.0263,0;-6.366,-9.0263,0;-.634,13.366,0;-2.634,13.366,0;-5.134,-10.8923,0;-6.866,-9.8923,0;-.634,14.366,0;-2.634,14.366,0;-5.634,-11.7583,0;-7.366,-10.7583,0;-.634,15.366,0;-2.634,15.366,0;-6.134,-12.6244,0;-7.866,-11.6243,0;-7.5,-12.9904,0;-.634,16.366,0;-2.634,16.366,0;-1.634,17.366,0;-5.5,.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.134,9.366,0;-2.134,9.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.134,10.366,0;-2.134,10.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.134,11.366,0;-2.134,11.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.134,12.366,0;-2.134,12.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;
DuplicatesChEBI39059_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39059_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39059_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39059_s0.sdf