CHEMBL100111_s0_p0 (115) |
Formula | C24H32N2O2 |
MW | 380.53 |
InChIKey | ZKHJYMVGYOEDCF-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 62 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.27 |
logP | 3.9455 |
PSA | 32.78 |
MR | 119.188 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -42.09142 |
PM7_Total_Energy_ev | -4342.33394 |
PM7_Electronic_Energy_ev | -38841.99611 |
PM7_Dipole_Debye | 5.28171 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.632 |
PM7_LUMO_Energy_ev | -0.183 |
PM7_COSMO_Area_square_ang | 417.85 |
PM7_COSMO_Volue_cubic_ang | 505.37 |
PM7_Electron_Affinity_ev | 0.183 |
PM7_Ionization_Energy_ev | 8.632 |
PM7_Energy_Gap_ev | 8.449 |
PM7_Global_Hardness_ev | 4.2245 |
PM7_Global_Softness_ev | 0.23671440407148775 |
PM7_Chemical_Potential_ev | -4.4075 |
PM7_Electronigativity_ev | 4.4075 |
PM7_Back_Donation_Energy_ev | -1.056125 |
PM7_Electrophilicity_ev | 2.299213664338975 |
OPENEYE_Name | (2~{S})-2-methoxy-~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide |
SMILES | c1ccc(cc1)CCN2CCC(C(C2)C)N(c3ccccc3)C(=O)C(C)OC |
Canonical_SMILES | CO[C@H](C(=O)N([C@H]1CCN(C[C@@H]1C)CCc1ccccc1)c1ccccc1)C |
InChI | 1/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3 |
InChI_3D | 1S/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/t19-,20-,23-/m0/s1 |
AuxInfo | 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,22,14,23,15,16,17,24,11,12,18,13,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;;s11;s22;s13s20;s15s16s23;s12s13s18;d13;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:0,7.0208,0;.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;.8103,-4.1092,0;-.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;.4655,-3.165,0;-1.1642,-3.76,0;0,5.0104,0;-.5235,-2.9855,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;-4.2839,-.6515,0;0,4.0104,0;0,3.0104,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;0,7.5208,0;.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3026,-4.1963,0;-1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;.7877,-2.7826,0;-1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-3.9629,-.2682,0;-4.605,-1.0349,0;-4.6673,-.3305,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.3673,-2.2567,0; |
Duplicates | CHEMBL100111_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.sdf |