CHEMBL5199558 (2542538) |
Formula | C17H18N2O2 |
MW | 282.34 |
InChIKey | MPXAEYSGFKRDQM-GPQMBLKYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
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 | 2.76 |
logP | 2.8304 |
PSA | 57.5 |
MR | 84.0445 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -38.96751 |
PM7_Total_Energy_ev | -3294.17542 |
PM7_Electronic_Energy_ev | -23345.54598 |
PM7_Dipole_Debye | 7.95919 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.469 |
PM7_LUMO_Energy_ev | -0.66 |
PM7_COSMO_Area_square_ang | 313.34 |
PM7_COSMO_Volue_cubic_ang | 345.56 |
PM7_Electron_Affinity_ev | 0.66 |
PM7_Ionization_Energy_ev | 8.469 |
PM7_Energy_Gap_ev | 7.809 |
PM7_Global_Hardness_ev | 3.9045 |
PM7_Global_Softness_ev | 0.25611473940325263 |
PM7_Chemical_Potential_ev | -4.5645 |
PM7_Electronigativity_ev | 4.5645 |
PM7_Back_Donation_Energy_ev | -0.976125 |
PM7_Electrophilicity_ev | 2.6680317902420283 |
OPENEYE_Name | 3-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-2~{H}-pyrrolo[1,2-a]pyrazin-1-one |
SMILES | c1cc(ccc1c2cn3c(ccc3C)c(=O)[nH]2)C(C)(C)O |
Canonical_SMILES | O=c1[nH]c(cn2c1ccc2C)c1ccc(cc1)C(O)(C)C |
InChI | 1/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)/f/h18H |
InChI_3D | 1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20) |
AuxInfo | 1/1/N:14,15,16,6,1,2,3,4,5,11,10,7,8,12,9,13,17,19,18,20,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7d11;s9;s10;;;s8s15s16;s9s10s11;s12s13;d13;s17;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s21;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8675,.4975,0;-2.6115,1.4976,0;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;;.868,-1.5037,0;3.0029,1.262,0;-4.627,1.5007,0;-4.997,2.8657,0;-4.1295,2.3682,0;1.736,0,0;0,-1.0058,0;.8674,-2.5037,0;-3.6321,3.2357,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;-5.0608,1.7495,0;-4.1933,1.252,0;-4.8758,1.067,0;-5.2458,2.4319,0;-4.7483,3.2994,0;-5.4308,3.1144,0;-.4327,-1.2564,0;-3.8833,3.668,0; |
Duplicates | CHEMBL5199558 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.sdf |