CHEMBL100405_s0 (428) |
Formula | C22H26N2O6 |
MW | 414.46 |
InChIKey | BSVUOPHXZOKMKE-DVIAZDKANA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 58 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.57 |
logP | 2.2814 |
PSA | 113.96 |
MR | 109.653 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -210.96704 |
PM7_Total_Energy_ev | -5197.59492 |
PM7_Electronic_Energy_ev | -42524.01552 |
PM7_Dipole_Debye | 7.78828 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.765 |
PM7_LUMO_Energy_ev | -1.008 |
PM7_COSMO_Area_square_ang | 439.94 |
PM7_COSMO_Volue_cubic_ang | 495.54 |
PM7_Electron_Affinity_ev | 1.008 |
PM7_Ionization_Energy_ev | 8.765 |
PM7_Energy_Gap_ev | 7.757 |
PM7_Global_Hardness_ev | 3.8785 |
PM7_Global_Softness_ev | 0.25783163594173003 |
PM7_Chemical_Potential_ev | -4.8865 |
PM7_Electronigativity_ev | 4.8865 |
PM7_Back_Donation_Energy_ev | -0.969625 |
PM7_Electrophilicity_ev | 3.078236721670749 |
OPENEYE_Name | (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(2-naphthyloxy)acetyl]amino]pentanamide |
SMILES | c1ccc2cc(ccc2c1)OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C |
Canonical_SMILES | CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccc2c(c1)cccc2)C |
InChI | 1/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H |
InChI_3D | 1S/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22-/m0/s1 |
AuxInfo | 1/1/N:17,18,1,2,3,4,5,6,20,7,14,19,22,8,9,10,21,15,12,11,13,16,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s10s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:.8379,-7.9472,0;1.5119,-7.2007,0;-.1398,-7.7351,0;1.208,-6.2422,0;-1.429,-6.5726,0;-1.7397,-5.617,0;-.0793,-5.0815,0;-.4514,-6.7831,0;.2235,-6.0375,0;-1.0648,-4.8714,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;.9911,-8.4231,0;2.0005,-7.3067,0;-.4748,-8.1063,0;1.543,-5.871,0;-1.7641,-6.9438,0;-2.2287,-5.5124,0;.2568,-4.7112,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0; |
Duplicates | CHEMBL100405_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.sdf |