CompChem-Database: details for selected entry

ChEBI187787 (102192)

FormulaC44H87NO2
MW662.18
InChIKeyHIPRQCXVSRJDCK-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds133
Rotat_Bonds41
Unbranched_Chain25
Chiral_Centers2
ONatoms3
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations2
XLogP30
XLogP17.74
logP14.8825
PSA49.33
MR217.312
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-288.48534
PM7_Total_Energy_ev-7360.91797
PM7_Electronic_Energy_ev-91342.73015
PM7_Dipole_Debye2.75243
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.519
PM7_LUMO_Energy_ev0.652
PM7_COSMO_Area_square_ang781.79
PM7_COSMO_Volue_cubic_ang1031.83
PM7_Electron_Affinity_ev-0.652
PM7_Ionization_Energy_ev9.519
PM7_Energy_Gap_ev10.171
PM7_Global_Hardness_ev5.0855
PM7_Global_Softness_ev0.19663749877101563
PM7_Chemical_Potential_ev-4.4335
PM7_Electronigativity_ev4.4335
PM7_Back_Donation_Energy_ev-1.271375
PM7_Electrophilicity_ev1.9325456936387768
OPENEYE_Name~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-methyl-heptadec-3-enyl]hexacosanamide
SMILESC(=CC(C(C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)C
InChI1/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,42-43,46H,4-37,39,41H2,1-3H3,(H,45,47)/f/h45H
InChI_3D1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,42-43,46H,4-37,39,41H2,1-3H3,(H,45,47)/b40-38+/t42-,43+/m0/s1
AuxInfo1/1/N:5,4,6,10,9,14,13,18,17,22,21,26,25,30,29,32,27,34,36,38,40,42,41,39,37,35,33,23,31,19,28,15,24,11,20,7,16,1,12,2,8,44,43,3,45,47,46/F:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;s2;s6s43;s3s44;d3;s43;s1;s2;s4;s4;s4;s5;s5;s5;s6;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;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;s44;s45;s47;/rC:;-.5,-.866,0;-3.366,-2.366,0;-6.5,11.2583,0;-3.366,-27.366,0;-3.5,-.866,0;-.5,.866,0;-3.366,-3.366,0;-6,10.3923,0;-3.366,-26.366,0;-1,1.7321,0;-3.366,-4.366,0;-5.5,9.5263,0;-3.366,-25.366,0;-1.5,2.5981,0;-3.366,-5.366,0;-5,8.6603,0;-3.366,-24.366,0;-2,3.4641,0;-3.366,-6.366,0;-4.5,7.7942,0;-3.366,-23.366,0;-2.5,4.3301,0;-3.366,-7.366,0;-4,6.9282,0;-3.366,-22.366,0;-3,5.1962,0;-3.366,-8.366,0;-3.5,6.0622,0;-3.366,-21.366,0;-3.366,-9.366,0;-3.366,-20.366,0;-3.366,-10.366,0;-3.366,-19.366,0;-3.366,-11.366,0;-3.366,-18.366,0;-3.366,-12.366,0;-3.366,-17.366,0;-3.366,-13.366,0;-3.366,-16.366,0;-3.366,-14.366,0;-3.366,-15.366,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.2321,-1.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-3.866,-27.366,0;-2.866,-27.366,0;-3.366,-27.866,0;-3.5,-1.366,0;-4,-.866,0;-3.5,-.366,0;-.067,1.116,0;-.933,.616,0;-3.866,-3.366,0;-2.866,-3.366,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.866,-26.366,0;-3.866,-26.366,0;-.567,1.9821,0;-1.433,1.4821,0;-3.866,-4.366,0;-2.866,-4.366,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.866,-25.366,0;-3.866,-25.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.866,-5.366,0;-2.866,-5.366,0;-5.433,8.4103,0;-4.567,8.9103,0;-2.866,-24.366,0;-3.866,-24.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.866,-6.366,0;-2.866,-6.366,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.866,-23.366,0;-3.866,-23.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-3.866,-7.366,0;-2.866,-7.366,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.866,-22.366,0;-3.866,-22.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.866,-8.366,0;-2.866,-8.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,-21.366,0;-3.866,-21.366,0;-3.866,-9.366,0;-2.866,-9.366,0;-2.866,-20.366,0;-3.866,-20.366,0;-3.866,-10.366,0;-2.866,-10.366,0;-2.866,-19.366,0;-3.866,-19.366,0;-3.866,-11.366,0;-2.866,-11.366,0;-2.866,-18.366,0;-3.866,-18.366,0;-3.866,-12.366,0;-2.866,-12.366,0;-2.866,-17.366,0;-3.866,-17.366,0;-3.866,-13.366,0;-2.866,-13.366,0;-2.866,-16.366,0;-3.866,-16.366,0;-3.866,-14.366,0;-2.866,-14.366,0;-2.866,-15.366,0;-3.866,-15.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.067,-2.116,0;-1.933,.384,0;
DuplicatesChEBI187787
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187787.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187787.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187787.sdf