CompChem-Database: details for selected entry

CHEMBL5199664_s0_p0 (2542648)

FormulaC23H25ClN2O4
MW428.91
InChIKeyPLRXGZLKPHWMIQ-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms55
Number_Heavy_Atoms30
Number_Rings4
Number_Bonds58
Rotat_Bonds8
Unbranched_Chain3
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP4.74
logP3.5827
PSA60.36
MR122.783
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-46.34432
PM7_Total_Energy_ev-4979.78953
PM7_Electronic_Energy_ev-38774.00954
PM7_Dipole_Debye2.37878
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.134
PM7_LUMO_Energy_ev-0.609
PM7_COSMO_Area_square_ang455.53
PM7_COSMO_Volue_cubic_ang499.76
PM7_Electron_Affinity_ev0.609
PM7_Ionization_Energy_ev9.134
PM7_Energy_Gap_ev8.525
PM7_Global_Hardness_ev4.2625
PM7_Global_Softness_ev0.23460410557184752
PM7_Chemical_Potential_ev-4.8715
PM7_Electronigativity_ev4.8715
PM7_Back_Donation_Energy_ev-1.065625
PM7_Electrophilicity_ev2.7837551026392964
OPENEYE_Namemethyl 1-[[4-[(5~{S})-5-(3-chloro-4-ethoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESc1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)CN4CC(C4)C(=O)OC
Canonical_SMILESCCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[C@H](C1)C(=O)OC
InChI1/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
InChI_3D1S/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/t22-/m0/s1
AuxInfo1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-4.8515,-2.9734,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.65,-.9836,0;3.6798,-6.5468,0;-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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.5571,1.3845,0;5.2652,-5.2809,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;-5.2482,-1.9281,0;-4.2533,-2.0289,0;
DuplicatesCHEMBL5199664_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.sdf