CHEMBL5199664_s0_p7 (2542649) |
Formula | C23H26ClN2O4 |
MW | 429.92 |
InChIKey | PLRXGZLKPHWMIQ-NPLBQFLINA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 30 |
Number_Rings | 4 |
Number_Bonds | 59 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.74 |
logP | 3.7969 |
PSA | 61.56 |
MR | 123.746 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 99.92048 |
PM7_Total_Energy_ev | -4986.76541 |
PM7_Electronic_Energy_ev | -39174.42831 |
PM7_Dipole_Debye | 24.79172 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.596 |
PM7_LUMO_Energy_ev | -4.216 |
PM7_COSMO_Area_square_ang | 457.31 |
PM7_COSMO_Volue_cubic_ang | 503.85 |
PM7_Electron_Affinity_ev | 4.216 |
PM7_Ionization_Energy_ev | 10.596 |
PM7_Energy_Gap_ev | 6.38 |
PM7_Global_Hardness_ev | 3.19 |
PM7_Global_Softness_ev | 0.31347962382445144 |
PM7_Chemical_Potential_ev | -7.406 |
PM7_Electronigativity_ev | 7.406 |
PM7_Back_Donation_Energy_ev | -0.7975 |
PM7_Electrophilicity_ev | 8.596996238244515 |
OPENEYE_Name | methyl 1-[[4-[(5~{S})-5-(3-chloro-4-ethoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate |
SMILES | c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)C[NH+]4CC(C4)C(=O)OC |
Canonical_SMILES | CCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)OC |
InChI | 1/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/fC23H26ClN2O4/h26H/q+1 |
InChI_3D | 1S/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/t22-/m0/s1 |
AuxInfo | 1/1/N:20,21,23,4,5,1,2,3,6,7,15,22,16,17,10,8,9,19,12,13,11,18,14,30,24,25,26,29,28,27/E:(4,5)(6,7)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s9s15;s14s16s17;;;s10;s20;d13;s16s17s22;d14;s18s24;s11s23;s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0122,-.7534,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9242,-1.1635,0;-2.7194,.8311,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.738,-.5734,0;-3.6397,.4269,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-4.8515,-2.9734,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.65,-.9836,0;-.6152,-6.2897,0;-4.4492,1.014,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.6074,-1.0469,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.9754,-1.6609,0;-2.6661,1.3283,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-5.2482,-1.9281,0;-4.2533,-2.0289,0;1.6444,-3.8694,0; |
Duplicates | CHEMBL5199664_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.sdf |