CHEMBL5199878 (2542873) |
Formula | C26H32N4O4 |
MW | 464.56 |
InChIKey | KQIOZZYNXRYZGT-VEORKLDJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 34 |
Number_Rings | 3 |
Number_Bonds | 68 |
Rotat_Bonds | 13 |
Unbranched_Chain | 5 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.98 |
logP | 2.759 |
PSA | 98.82 |
MR | 138.678 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -119.48558 |
PM7_Total_Energy_ev | -5551.99883 |
PM7_Electronic_Energy_ev | -50903.95358 |
PM7_Dipole_Debye | 3.92291 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.083 |
PM7_LUMO_Energy_ev | -1.192 |
PM7_COSMO_Area_square_ang | 491.06 |
PM7_COSMO_Volue_cubic_ang | 579.17 |
PM7_Electron_Affinity_ev | 1.192 |
PM7_Ionization_Energy_ev | 9.083 |
PM7_Energy_Gap_ev | 7.891 |
PM7_Global_Hardness_ev | 3.9455 |
PM7_Global_Softness_ev | 0.25345330122924853 |
PM7_Chemical_Potential_ev | -5.1375 |
PM7_Electronigativity_ev | 5.1375 |
PM7_Back_Donation_Energy_ev | -0.986375 |
PM7_Electrophilicity_ev | 3.3448113356988975 |
OPENEYE_Name | ~{N}-[(5~{S})-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide |
SMILES | c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)C |
Canonical_SMILES | C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)C |
InChI | 1/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/f/h27-28H |
InChI_3D | 1S/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/t23-/m0/s1 |
AuxInfo | 1/1/N:11,21,12,1,2,22,23,3,4,6,5,7,24,25,17,18,19,20,16,8,9,10,26,14,13,15,29,30,27,28,34,32,31,33/E:(15,16)(17,18)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;;s17;s18;s16;;s22;s22;s23;s15s24;s13s17s18;s15s19s20;s14s25;s16s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/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;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;.0014,3.0126,0;2.7334,4.7447,0;-.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;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;1.6664,5.8607,0;.8004,5.3607,0;.9834,6.0437,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0; |
Duplicates | CHEMBL5199878 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.sdf |