ChEBI2674_p0 (754) |
Formula | C20H22ClN3O |
MW | 355.87 |
InChIKey | OVCDSSHSILBFBN-MPIMZMORNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 49 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.62 |
logP | 5.2522 |
PSA | 48.39 |
MR | 105.41 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 25.13143 |
PM7_Total_Energy_ev | -3873.4058 |
PM7_Electronic_Energy_ev | -30738.01901 |
PM7_Dipole_Debye | 4.50444 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.357 |
PM7_LUMO_Energy_ev | -1.247 |
PM7_COSMO_Area_square_ang | 375.46 |
PM7_COSMO_Volue_cubic_ang | 432.46 |
PM7_Electron_Affinity_ev | 1.247 |
PM7_Ionization_Energy_ev | 8.357 |
PM7_Energy_Gap_ev | 7.11 |
PM7_Global_Hardness_ev | 3.555 |
PM7_Global_Softness_ev | 0.2812939521800281 |
PM7_Chemical_Potential_ev | -4.802 |
PM7_Electronigativity_ev | 4.802 |
PM7_Back_Donation_Energy_ev | -0.88875 |
PM7_Electrophilicity_ev | 3.2432073136427566 |
OPENEYE_Name | 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol |
SMILES | c1cc(cc2c1c(ccn2)Nc3ccc(c(c3)CN(CC)CC)O)Cl |
Canonical_SMILES | CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC |
InChI | 1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/f/h23H |
InChI_3D | 1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) |
AuxInfo | 1/1/N:16,17,19,20,4,2,1,3,5,8,6,7,18,10,15,12,9,13,11,14,25,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s1;s6;s7s9;s2d6;s5d9;s3d10;s4d7;;;s10;s16;s17;s8d11;s12s13;s18s19s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:.8707,-.4993,0;4.9764,-1.891,0;5.8441,-2.3985,0;;3.4805,-.0073,0;4.1005,-3.3887,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9682,-3.8962,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8444,-3.4036,0;0,1.0089,0;3.2106,-6.8813,0;6.6746,-6.9108,0;4.9597,-4.8961,0;4.0809,-6.3887,0;5.8129,-6.4035,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.9511,-5.8961,0;6.7076,-3.9084,0;-.8675,1.5063,0;.8712,-.9993,0;4.9784,-1.391,0;6.2777,-2.1496,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6657,-3.6357,0;.8707,2.0185,0;3.9191,1.2491,0;2.9643,-6.4462,0;3.4569,-7.3164,0;2.7755,-7.1276,0;6.4209,-7.3417,0;6.9283,-6.48,0;7.1055,-7.1645,0;4.4597,-4.8919,0;5.4597,-4.9004,0;4.3272,-6.8238,0;3.8346,-5.9536,0;6.0666,-5.9726,0;5.5592,-6.8343,0;2.1639,-1.7529,0;7.142,-3.6609,0; |
Duplicates | ChEBI2674_p0;ChEBI50652_m1_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p0.sdf |