CHEMBL5199853_t0 (2542846) |
Formula | C17H17NO4 |
MW | 299.33 |
InChIKey | GBCVZACVAOFNDK-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 22 |
Number_Rings | 2 |
Number_Bonds | 40 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.54 |
logP | 2.1071 |
PSA | 83.47 |
MR | 82.936 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -111.36628 |
PM7_Total_Energy_ev | -3684.36003 |
PM7_Electronic_Energy_ev | -25559.79819 |
PM7_Dipole_Debye | 4.70712 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.945 |
PM7_LUMO_Energy_ev | -1.308 |
PM7_COSMO_Area_square_ang | 324.4 |
PM7_COSMO_Volue_cubic_ang | 358.31 |
PM7_Electron_Affinity_ev | 1.308 |
PM7_Ionization_Energy_ev | 8.945 |
PM7_Energy_Gap_ev | 7.637 |
PM7_Global_Hardness_ev | 3.8185 |
PM7_Global_Softness_ev | 0.261882938326568 |
PM7_Chemical_Potential_ev | -5.1265 |
PM7_Electronigativity_ev | 5.1265 |
PM7_Back_Donation_Energy_ev | -0.954625 |
PM7_Electrophilicity_ev | 3.4412730456985727 |
OPENEYE_Name | (2~{R},6~{Z})-6-[(3-acetylanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione |
SMILES | c1cc(cc(c1)NC=C2C(=CC(=O)C(C2=O)(C)O)C)C(=O)C |
Canonical_SMILES | CC1=CC(=O)[C@@](C(=O)/C/1=CNc1cccc(c1)C(=O)C)(C)O |
InChI | 1/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,18,22H,1-3H3 |
InChI_3D | 1S/C17H17NO4/c1-10-7-15(20)17(3,22)16(21)14(10)9-18-13-6-4-5-12(8-13)11(2)19/h4-9,18,22H,1-3H3/b14-9-/t17-/m1/s1 |
AuxInfo | 1/0/N:15,16,17,1,2,3,7,4,12,8,13,5,6,9,10,11,14,18,21,19,20,22/rA:39cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s13;s14;s6s12;d10;d11;d13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.006,6.7605,0;.006,5.7604,0;-.866,5.2604,0;-.8571,7.2655,0;-1.738,5.7604,0;-.866,3.5104,0;1.7328,-.0038,0;-1.7291,6.7655,0;.8713,5.2591,0;1.7313,-1.0038,0;-3.4546,6.4735,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;2.5995,.495,0;-2.3195,8.4129,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;1.1219,5.6918,0;1.3039,5.0085,0;.6206,4.8265,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.433,3.2604,0;-1.9963,8.7943,0; |
Duplicates | CHEMBL5199853_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199853_t0.sdf |