CHEMBL100243 (263) |
Formula | C19H27NO |
MW | 285.43 |
InChIKey | BVPDQHBXLLRDRW-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 21 |
Number_Rings | 2 |
Number_Bonds | 49 |
Rotat_Bonds | 10 |
Unbranched_Chain | 10 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.77 |
logP | 5.6236 |
PSA | 33.12 |
MR | 91.995 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -40.23858 |
PM7_Total_Energy_ev | -3180.312 |
PM7_Electronic_Energy_ev | -23524.48948 |
PM7_Dipole_Debye | 3.34543 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.647 |
PM7_LUMO_Energy_ev | -0.871 |
PM7_COSMO_Area_square_ang | 360.06 |
PM7_COSMO_Volue_cubic_ang | 390.54 |
PM7_Electron_Affinity_ev | 0.871 |
PM7_Ionization_Energy_ev | 8.647 |
PM7_Energy_Gap_ev | 7.776 |
PM7_Global_Hardness_ev | 3.888 |
PM7_Global_Softness_ev | 0.257201646090535 |
PM7_Chemical_Potential_ev | -4.759 |
PM7_Electronigativity_ev | 4.759 |
PM7_Back_Donation_Energy_ev | -0.972 |
PM7_Electrophilicity_ev | 2.9125618569958847 |
OPENEYE_Name | 4-decylquinolin-8-ol |
SMILES | c1cc2c(ccnc2c(c1)O)CCCCCCCCCC |
Canonical_SMILES | CCCCCCCCCCc1ccnc2c1cccc2O |
InChI | 1/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3 |
InChI_3D | 1S/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3 |
AuxInfo | 1/0/N:10,12,14,16,18,19,17,15,13,1,11,2,3,4,5,7,6,9,8,20,21/rA:48nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4d6;s6;d3s8;;s7;s10;s11;s12;s13;s14;s15;s16;s17s18;s5d8;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;2.5481,-10.5051,0;2.5983,-1.5053,0;2.5537,-9.5052,0;2.5927,-2.5053,0;2.5593,-8.5052,0;2.5872,-3.5053,0;2.5649,-7.5052,0;2.5816,-4.5052,0;2.5704,-6.5052,0;2.576,-5.5052,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0482,-10.5024,0;3.0481,-10.5079,0;2.5454,-11.0051,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0537,-9.5079,0;2.0537,-9.5024,0;2.0928,-2.5025,0;3.0927,-2.5081,0;3.0593,-8.508,0;2.0593,-8.5024,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.0649,-7.508,0;2.0649,-7.5024,0;2.0816,-4.5025,0;3.0816,-4.508,0;3.0704,-6.508,0;2.0705,-6.5024,0;2.076,-5.5024,0;3.076,-5.508,0;.4377,2.7685,0; |
Duplicates | CHEMBL100243 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.sdf |