CompChem-Database: details for selected entry

ChEBI184641_s0 (99343)

FormulaC48H96NO8P
MW846.26
InChIKeyUEWKKZXJWBVMLY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds154
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.71
logP14.3646
PSA118.17
MR249.79
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.60188
PM7_Total_Energy_ev-9922.33307
PM7_Electronic_Energy_ev-136736.25238
PM7_Dipole_Debye19.47366
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.039
PM7_LUMO_Energy_ev-0.767
PM7_COSMO_Area_square_ang863.8
PM7_COSMO_Volue_cubic_ang1214.49
PM7_Electron_Affinity_ev0.767
PM7_Ionization_Energy_ev8.039
PM7_Energy_Gap_ev7.272
PM7_Global_Hardness_ev3.636
PM7_Global_Softness_ev0.27502750275027504
PM7_Chemical_Potential_ev-4.403
PM7_Electronigativity_ev4.403
PM7_Back_Donation_Energy_ev-0.909
PM7_Electrophilicity_ev2.6658978272827283
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-tetracosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCC
InChI1/C48H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
InChI_3D1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/p+1/t46-/m1/s1
AuxInfo1/0/N:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,31,30,35,34,37,39,41,43,42,40,38,36,32,33,28,29,24,25,20,21,16,17,12,13,8,9,44,45,46,47,48,1,2,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s5s6s7s44;;d1;d2;;s1s46;s2s48;s45;s47;s50d53s56s57;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:;-1.634,2.366,0;-7.5,-12.9904,0;-1.634,25.366,0;-10.5,.866,0;-9.5,-.134,0;-9.5,1.866,0;-.5,-.866,0;-1.634,3.366,0;-7,-12.1244,0;-1.634,24.366,0;-1,-1.7321,0;-1.634,4.366,0;-6.5,-11.2583,0;-1.634,23.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-6,-10.3923,0;-1.634,22.366,0;-2,-3.4641,0;-1.634,6.366,0;-5.5,-9.5263,0;-1.634,21.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5,-8.6603,0;-1.634,20.366,0;-3,-5.1962,0;-1.634,8.366,0;-4.5,-7.7942,0;-1.634,19.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-4,-6.9282,0;-1.634,18.366,0;-1.634,10.366,0;-1.634,17.366,0;-1.634,11.366,0;-1.634,16.366,0;-1.634,12.366,0;-1.634,15.366,0;-1.634,13.366,0;-1.634,14.366,0;-8.5,.866,0;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-9.5,.866,0;-5.5,1.866,0;1,0,0;-.7679,1.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2.134,25.366,0;-1.134,25.366,0;-1.634,25.866,0;-10.5,.366,0;-10.5,1.366,0;-11,.866,0;-10,-.134,0;-9,-.134,0;-9.5,-.634,0;-9,1.866,0;-10,1.866,0;-9.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.134,24.366,0;-2.134,24.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.134,4.366,0;-1.134,4.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.134,23.366,0;-2.134,23.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.134,5.366,0;-1.134,5.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.134,22.366,0;-2.134,22.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-1.134,21.366,0;-2.134,21.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,7.366,0;-1.134,7.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.134,20.366,0;-2.134,20.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,8.366,0;-1.134,8.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.134,19.366,0;-2.134,19.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.134,18.366,0;-2.134,18.366,0;-2.134,10.366,0;-1.134,10.366,0;-1.134,17.366,0;-2.134,17.366,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,16.366,0;-2.134,16.366,0;-2.134,12.366,0;-1.134,12.366,0;-1.134,15.366,0;-2.134,15.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.134,14.366,0;-2.134,14.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
DuplicatesChEBI184641_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184641_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184641_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184641_s0.sdf