CHEMBL5199640_t1 (2542624) |
Formula | C15H15NO3 |
MW | 257.29 |
InChIKey | QWIJVKUPTQTPKF-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 19 |
Number_Rings | 2 |
Number_Bonds | 35 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.22 |
logP | 0.6097 |
PSA | 73.32 |
MR | 75.5037 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -52.70935 |
PM7_Total_Energy_ev | -3115.58388 |
PM7_Electronic_Energy_ev | -19773.50948 |
PM7_Dipole_Debye | 2.34003 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.311 |
PM7_LUMO_Energy_ev | -1.174 |
PM7_COSMO_Area_square_ang | 290.23 |
PM7_COSMO_Volue_cubic_ang | 309.77 |
PM7_Electron_Affinity_ev | 1.174 |
PM7_Ionization_Energy_ev | 8.311 |
PM7_Energy_Gap_ev | 7.137 |
PM7_Global_Hardness_ev | 3.5685 |
PM7_Global_Softness_ev | 0.28022978842650975 |
PM7_Chemical_Potential_ev | -4.7425 |
PM7_Electronigativity_ev | 4.7425 |
PM7_Back_Donation_Energy_ev | -0.892125 |
PM7_Electrophilicity_ev | 3.151366995936668 |
OPENEYE_Name | (2~{E},6~{Z})-6-[2-(3,4-dihydroxyphenyl)ethylidene]-2-ethylidene-pyridin-3-one |
SMILES | c1cc(c(cc1CC=c2ccc(=O)c(=CC)[nH]2)O)O |
Canonical_SMILES | C/C=c1/[nH]/c(=CCc2ccc(c(c2)O)O)/ccc1=O |
InChI | 1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3 |
InChI_3D | 1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3/b11-5-,12-2+ |
AuxInfo | 1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;s8;s6;w10s12;;w11s14;s10s11;s7;d8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;/rC:-3.4626,-.005,0;-4.325,-.5113,0;;-.8675,.4975,0;-4.3368,1.4938,0;-3.4641,.995,0;-5.1977,-.0126,0;.8675,.4975,0;-5.2081,.9925,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7379,3.0001,0;1.735,2.0001,0;0,2.0104,0;-6.06,-.5189,0;1.7328,-.0038,0;-6.0763,1.4887,0;-3.0285,-.2531,0;-4.322,-1.0113,0;0,-.5,0;-1.3001,.2469,0;-4.3375,1.9938,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-1.7365,2.5001,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1673,1.7489,0;0,2.5104,0;-6.0564,-1.0189,0;-6.5082,1.2368,0; |
Duplicates | CHEMBL5199640_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.sdf |