CHEMBL5199552_p7 (2542531) |
Formula | C20H23FN3O |
MW | 340.42 |
InChIKey | CSCQSUWEFAICMJ-NBBMATDFNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 51 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
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 | 3.2 |
logP | 3.8067 |
PSA | 30.97 |
MR | 100.19 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 132.20004 |
PM7_Total_Energy_ev | -4079.1898 |
PM7_Electronic_Energy_ev | -30626.71842 |
PM7_Dipole_Debye | 13.81718 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.669 |
PM7_LUMO_Energy_ev | -3.608 |
PM7_COSMO_Area_square_ang | 373.1 |
PM7_COSMO_Volue_cubic_ang | 415.88 |
PM7_Electron_Affinity_ev | 3.608 |
PM7_Ionization_Energy_ev | 11.669 |
PM7_Energy_Gap_ev | 8.061 |
PM7_Global_Hardness_ev | 4.0305 |
PM7_Global_Softness_ev | 0.24810817516437167 |
PM7_Chemical_Potential_ev | -7.6385 |
PM7_Electronigativity_ev | 7.6385 |
PM7_Back_Donation_Energy_ev | -1.007625 |
PM7_Electrophilicity_ev | 7.2381444299714675 |
OPENEYE_Name | 1-[[4-[(3-fluorophenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,5-a]pyridine |
SMILES | c1cc(cc(c1)F)COC2CC[NH+](CC2)Cc3c4ccccn4cn3 |
Canonical_SMILES | Fc1cccc(c1)CO[C@@H]1CC[N@H+](CC1)Cc1ncn2c1cccc2 |
InChI | 1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1/fC20H23FN3O/h23H/q+1 |
InChI_3D | 1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1 |
AuxInfo | 1/1/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:6.062,9.2489,0;5.7543,8.2974,0;7.0455,9.4564,0;7.4037,7.7588,0;2.6938,-1.3184,0;6.4201,7.5513,0;7.7214,8.7124,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;5.2507,3.9883,0;6.1083,6.6012,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5437,2.9264,0;5.7965,5.651,0;8.6998,8.9189,0;5.7274,9.6205,0;5.265,8.1942,0;7.1994,9.9322,0;7.7366,7.3858,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;5.7458,3.9182,0;6.5834,6.4453,0;5.6332,6.7571,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0488,2.9979,0; |
Duplicates | CHEMBL5199552_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.sdf |