CHEMBL100478_t1 (497) |
Formula | C15H8ClNO2 |
MW | 269.69 |
InChIKey | YARRWRGFGLDHGR-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 19 |
Number_Rings | 4 |
Number_Bonds | 30 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.55 |
logP | 4.0809 |
PSA | 46 |
MR | 76.8567 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.72936 |
PM7_Total_Energy_ev | -2992.95533 |
PM7_Electronic_Energy_ev | -18864.88019 |
PM7_Dipole_Debye | 5.68463 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.706 |
PM7_LUMO_Energy_ev | -1.009 |
PM7_COSMO_Area_square_ang | 263.71 |
PM7_COSMO_Volue_cubic_ang | 284.79 |
PM7_Electron_Affinity_ev | 1.009 |
PM7_Ionization_Energy_ev | 8.706 |
PM7_Energy_Gap_ev | 7.697 |
PM7_Global_Hardness_ev | 3.8485 |
PM7_Global_Softness_ev | 0.2598414966870209 |
PM7_Chemical_Potential_ev | -4.8575 |
PM7_Electronigativity_ev | 4.8575 |
PM7_Back_Donation_Energy_ev | -0.962125 |
PM7_Electrophilicity_ev | 3.0655198453943093 |
OPENEYE_Name | 9-chloro-6~{H}-benzofuro[2,3-b]quinolin-11-one |
SMILES | c1ccc2c(c1)c3c(=O)c4cc(ccc4[nH]c3o2)Cl |
Canonical_SMILES | Clc1ccc2c(c1)c(=O)c1c([nH]2)oc2c1cccc2 |
InChI | 1/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)/f/h17H |
InChI_3D | 1S/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18) |
AuxInfo | 1/1/N:1,2,3,5,6,4,7,14,8,9,11,12,10,13,15,19,16,18,17/F:m/rA:27nCCCCCCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;s4d9;d5s8;s9s10;s6d7;d10;s11s15;s12s15;d13;s14;s1;s2;s3;s4;s5;s6;s7;s16;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;5.2154,.0036,0;2.6102,-1.5042,0;.0042,-1.0111,0;3.4792,.0014,0;2.6115,.5047,0;4.3407,.5126,0;2.6114,-2.5042,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;2.6118,1.0047,0; |
Duplicates | CHEMBL100478_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.sdf |