CHEMBL100138_s0_p0 (147) |
Formula | C21H24N2O4S2 |
MW | 432.55 |
InChIKey | XWSXEKBJKIHRDY-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 29 |
Number_Rings | 3 |
Number_Bonds | 55 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.25 |
logP | 4.9769 |
PSA | 135.28 |
MR | 116.936 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -88.44801 |
PM7_Total_Energy_ev | -4809.51648 |
PM7_Electronic_Energy_ev | -39434.22536 |
PM7_Dipole_Debye | 4.21165 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.939 |
PM7_LUMO_Energy_ev | -0.389 |
PM7_COSMO_Area_square_ang | 427.86 |
PM7_COSMO_Volue_cubic_ang | 509.97 |
PM7_Electron_Affinity_ev | 0.389 |
PM7_Ionization_Energy_ev | 8.939 |
PM7_Energy_Gap_ev | 8.55 |
PM7_Global_Hardness_ev | 4.275 |
PM7_Global_Softness_ev | 0.23391812865497075 |
PM7_Chemical_Potential_ev | -4.664 |
PM7_Electronigativity_ev | 4.664 |
PM7_Back_Donation_Energy_ev | -1.06875 |
PM7_Electrophilicity_ev | 2.5441983625730993 |
OPENEYE_Name | ~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-(3-thienyl)ethyl]amino]ethyl]phenyl]methanesulfonamide |
SMILES | c1ccc(cc1)CC(c2ccsc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O |
Canonical_SMILES | O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1cscc1)Cc1ccccc1 |
InChI | 1/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3 |
InChI_3D | 1S/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/t18-,21-/m1/s1 |
AuxInfo | 1/0/N:17,1,2,3,4,5,6,7,8,10,18,9,19,11,12,13,14,20,15,16,21,23,22,26,27,24,25,28,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;d4s5;s6d9;s8d11;s9;s7d15;;s12;;s14s18;s13s19;s15;s19s20;;;s16;s21;s10s11;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s27;/rC:5.22,.5872,0;4.3081,.9977,0;5.3262,-.4072,0;3.4942,.4078,0;4.5123,-.9971,0;.2771,-4.965,0;.381,-5.9648,0;;2.0028,-4.7857,0;-.3065,.9518,0;1.3133,.9518,0;3.5921,-.5925,0;1.0886,-4.3805,0;1.0015,0,0;2.1067,-5.7855,0;1.2963,-6.3801,0;5.3226,-5.3161,0;2.1751,-1.6195,0;.8819,-2.3912,0;1.5883,-.8097,0;.9852,-3.3858,0;3.7066,-6.4945,0;.7786,-1.3965,0;5.1038,-6.7133,0;3.9254,-5.0973,0;1.3996,-7.3748,0;-.0094,-3.4892,0;.5008,1.5426,0;4.5146,-5.9053,0;5.6249,.8806,0;4.2572,1.4951,0;5.783,-.6104,0;3.0383,.6131,0;4.5654,-1.4942,0;-.1791,-4.7604,0;-.0247,-6.257,0;-.2944,-.4041,0;2.4073,-4.4917,0;-.7821,1.1061,0;1.789,1.1056,0;5.028,-4.9121,0;5.6172,-5.7201,0;5.7266,-5.0215,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.3792,-2.3395,0;.3846,-2.4428,0;1.9932,-.5163,0;1.4826,-3.3342,0;3.7598,-6.9917,0;.3221,-1.1926,0;.9948,-7.6682,0;-.3028,-3.0843,0; |
Duplicates | CHEMBL100138_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.sdf |