CHEMBL5199766_t0 (2542761) |
Formula | C20H21N3O3 |
MW | 351.4 |
InChIKey | LWMVSRSFSAAYCY-PKSOQXRJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 49 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.11 |
logP | 1.6931 |
PSA | 69.72 |
MR | 106.834 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -52.9274 |
PM7_Total_Energy_ev | -4184.02038 |
PM7_Electronic_Energy_ev | -32651.45888 |
PM7_Dipole_Debye | 2.63248 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.079 |
PM7_LUMO_Energy_ev | -1.186 |
PM7_COSMO_Area_square_ang | 371.87 |
PM7_COSMO_Volue_cubic_ang | 425.58 |
PM7_Electron_Affinity_ev | 1.186 |
PM7_Ionization_Energy_ev | 9.079 |
PM7_Energy_Gap_ev | 7.893 |
PM7_Global_Hardness_ev | 3.9465 |
PM7_Global_Softness_ev | 0.25338907893069806 |
PM7_Chemical_Potential_ev | -5.1325 |
PM7_Electronigativity_ev | 5.1325 |
PM7_Back_Donation_Energy_ev | -0.986625 |
PM7_Electrophilicity_ev | 3.337458032433802 |
OPENEYE_Name | ~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide |
SMILES | c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)CNC(=O)C=C |
Canonical_SMILES | C=CC(=O)NCC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2 |
InChI | 1/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h2-9H,1,10-14H2,(H,21,24)/f/h21H |
InChI_3D | 1S/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h2-9H,1,10-14H2,(H,21,24) |
AuxInfo | 1/1/N:11,12,1,2,3,4,6,5,7,18,19,16,17,20,8,9,10,14,15,13,23,22,21,25,26,24/E:(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;4.3315,4.5126,0;4.3315,3.5126,0;.8674,-1.4976,0;3.4655,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,3.5126,0;1.7334,-1.9976,0;3.4655,2.0126,0;.0014,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;4.7645,4.7626,0;3.8985,4.7626,0;4.7645,3.2626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.5995,4.0126,0; |
Duplicates | CHEMBL5199766_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.sdf |