CHEMBL100111_s0_p7 (116) |
Formula | C24H33N2O2 |
MW | 381.54 |
InChIKey | ZKHJYMVGYOEDCF-AGSXRRJRNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 63 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.27 |
logP | 4.1597 |
PSA | 33.98 |
MR | 120.151 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 87.91184 |
PM7_Total_Energy_ev | -4349.99425 |
PM7_Electronic_Energy_ev | -39410.59091 |
PM7_Dipole_Debye | 7.40099 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.645 |
PM7_LUMO_Energy_ev | -3.449 |
PM7_COSMO_Area_square_ang | 419.15 |
PM7_COSMO_Volue_cubic_ang | 508.13 |
PM7_Electron_Affinity_ev | 3.449 |
PM7_Ionization_Energy_ev | 11.645 |
PM7_Energy_Gap_ev | 8.196 |
PM7_Global_Hardness_ev | 4.098 |
PM7_Global_Softness_ev | 0.2440214738897023 |
PM7_Chemical_Potential_ev | -7.547 |
PM7_Electronigativity_ev | 7.547 |
PM7_Back_Donation_Energy_ev | -1.0245 |
PM7_Electrophilicity_ev | 6.949391044411908 |
OPENEYE_Name | (2~{S})-2-methoxy-~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide |
SMILES | c1ccc(cc1)CC[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)C(C)OC |
Canonical_SMILES | CO[C@H](C(=O)N([C@H]1CC[N@@H+](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/p+1/fC24H33N2O2/h25H/q+1 |
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/p+1/t19-,20-,23-/m0/s1 |
AuxInfo | 1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.7114,6.4158,0;.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8103,-4.1092,0;-.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;.4655,-3.165,0;-1.1642,-3.76,0;-2.4161,4.8783,0;-.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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;-4.0335,6.7982,0;.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.3026,-4.1963,0;-1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.3673,-2.2567,0;.3221,2.3928,0; |
Duplicates | CHEMBL100111_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.sdf |