CHEMBL100450 (467) |
Formula | C21H26N6O |
MW | 378.48 |
InChIKey | PTFXVFQPAWYGMB-LQFNOIFHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.92 |
logP | 3.8537 |
PSA | 89.07 |
MR | 114.384 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 31.19487 |
PM7_Total_Energy_ev | -4342.80141 |
PM7_Electronic_Energy_ev | -36876.48243 |
PM7_Dipole_Debye | 9.40522 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.471 |
PM7_LUMO_Energy_ev | -0.487 |
PM7_COSMO_Area_square_ang | 402.03 |
PM7_COSMO_Volue_cubic_ang | 467.13 |
PM7_Electron_Affinity_ev | 0.487 |
PM7_Ionization_Energy_ev | 8.471 |
PM7_Energy_Gap_ev | 7.984 |
PM7_Global_Hardness_ev | 3.992 |
PM7_Global_Softness_ev | 0.250501002004008 |
PM7_Chemical_Potential_ev | -4.479 |
PM7_Electronigativity_ev | 4.479 |
PM7_Back_Donation_Energy_ev | -0.998 |
PM7_Electrophilicity_ev | 2.5127055360721444 |
OPENEYE_Name | ~{N}-[(4-aminophenyl)methyl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxamide |
SMILES | c1cc(ccc1CNC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N |
Canonical_SMILES | Nc1ccc(cc1)CNC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2 |
InChI | 1/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28)/f/h24H |
InChI_3D | 1S/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28) |
AuxInfo | 1/1/N:19,1,2,3,4,5,14,15,6,16,17,20,7,21,12,8,18,11,9,10,13,26,22,27,23,25,24,28/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;;;;s14;s15;s14s15;s12;s8;s18;s6d7;s9d12;s10s12s21;s13s16s17;s11;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;/rC:7.7157,7.5841,0;8.6365,6.1136,0;8.5677,8.1176,0;9.4884,6.647,0;.868,.5079,0;;.868,-1.5037,0;7.7544,6.5848,0;1.736,-1.0071,0;1.736,0,0;9.4584,7.6517,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;6.9069,6.0541,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;10.3059,8.1825,0;6.0593,5.5234,0;6.9785,4.0554,0;7.2737,7.8178,0;8.6537,5.6139,0;8.5483,8.6172,0;9.9294,6.4114,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.1722,5.6303,0;6.6415,6.4779,0;3.4784,1.1075,0;2.5273,1.4166,0;10.288,8.6821,0;10.7476,7.9481,0;5.6176,5.7577,0; |
Duplicates | CHEMBL100450 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.sdf |