CHEMBL100409_s0 (434) |
Formula | C22H24Cl2N2O6 |
MW | 483.35 |
InChIKey | NCLFPGSWIDLTSV-SPEPDGBUNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 32 |
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 | 2.8 |
logP | 3.5882 |
PSA | 113.96 |
MR | 119.673 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -234.92567 |
PM7_Total_Energy_ev | -5704.81425 |
PM7_Electronic_Energy_ev | -49051.80887 |
PM7_Dipole_Debye | 7.2301 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.393 |
PM7_LUMO_Energy_ev | -1.785 |
PM7_COSMO_Area_square_ang | 451.94 |
PM7_COSMO_Volue_cubic_ang | 543.32 |
PM7_Electron_Affinity_ev | 1.785 |
PM7_Ionization_Energy_ev | 9.393 |
PM7_Energy_Gap_ev | 7.608 |
PM7_Global_Hardness_ev | 3.804 |
PM7_Global_Softness_ev | 0.2628811777076761 |
PM7_Chemical_Potential_ev | -5.589 |
PM7_Electronigativity_ev | 5.589 |
PM7_Back_Donation_Energy_ev | -0.951 |
PM7_Electrophilicity_ev | 4.10579929022082 |
OPENEYE_Name | (2~{S})-2-[[2-[(2,4-dichloro-1-naphthyl)oxy]acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide |
SMILES | c1ccc2c(c1)c(c(cc2Cl)Cl)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)COc1c(Cl)cc(c2c1cccc2)Cl)C |
InChI | 1/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H |
InChI_3D | 1S/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/t16-,17-,22-/m0/s1 |
AuxInfo | 1/1/N:17,18,2,1,4,3,20,5,14,19,22,7,6,9,10,21,15,12,11,8,13,16,31,32,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d5s7;s5d8;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s8s19;s9;s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:-3.3876,-6.1472,0;-3.0809,-7.105,0;-2.7159,-5.3989,0;-2.1026,-7.3144,0;.2277,-6.0432,0;-1.7345,-5.6178,0;-1.4266,-6.5752,0;-1.0648,-4.8714,0;-.449,-6.7861,0;-.0802,-5.0858,0;-.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;-.1442,-7.7385,0;.5919,-4.3454,0;-3.8766,-6.0425,0;-3.4166,-7.4756,0;-2.8684,-4.9227,0;-1.9503,-7.7906,0;.7163,-6.1494,0;.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 | CHEMBL100409_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.sdf |