CHEMBL100058 (61) |
Formula | C22H28N4O4S |
MW | 444.55 |
InChIKey | VNIISOCLUUDFTB-CHHPPJJSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 31 |
Number_Rings | 2 |
Number_Bonds | 60 |
Rotat_Bonds | 17 |
Unbranched_Chain | 5 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.93 |
logP | 3.0069 |
PSA | 145.72 |
MR | 119.086 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -99.85988 |
PM7_Total_Energy_ev | -5182.35887 |
PM7_Electronic_Energy_ev | -46383.0258 |
PM7_Dipole_Debye | 3.9885 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.664 |
PM7_LUMO_Energy_ev | -0.159 |
PM7_COSMO_Area_square_ang | 419.21 |
PM7_COSMO_Volue_cubic_ang | 560.69 |
PM7_Electron_Affinity_ev | 0.159 |
PM7_Ionization_Energy_ev | 8.664 |
PM7_Energy_Gap_ev | 8.505 |
PM7_Global_Hardness_ev | 4.2525 |
PM7_Global_Softness_ev | 0.23515579071134626 |
PM7_Chemical_Potential_ev | -4.4115 |
PM7_Electronigativity_ev | 4.4115 |
PM7_Back_Donation_Energy_ev | -1.063125 |
PM7_Electrophilicity_ev | 2.288222486772487 |
OPENEYE_Name | (2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[3-(2-pyridyl)propanoylamino]propanamide |
SMILES | c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)CCc2ccccn2 |
Canonical_SMILES | ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)CCc1ccccn1 |
InChI | 1/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H |
InChI_3D | 1S/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,19,6,7,8,18,16,17,9,20,15,21,10,11,22,12,13,14,23,24,25,26,27,28,29,30,31/E:(2,3)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s10;s11;s12s16;s13;s18;s19;;s14s21;d9s11;s14s15;s12s22;s13;d12;d13;d14;s26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s30;/rC:2.3506,9.7035,0;1.8455,8.8404,0;3.3506,9.7035,0;;-.8675,.4975,0;2.3456,7.9684,0;3.8507,8.8315,0;.8675,.4975,0;-.8675,1.5027,0;3.3507,7.9595,0;.8675,1.5027,0;3.47,2.995,0;7.3251,-.7125,0;3.843,5.36,0;3.8481,7.092,0;1.735,2.0001,0;2.6025,2.4976,0;6.8277,.155,0;6.3302,1.0225,0;5.8328,1.89,0;4.8379,3.625,0;4.3404,4.4925,0;0,2.0104,0;4.3455,6.2245,0;3.4729,3.995,0;6.8225,-1.5771,0;4.3345,2.4925,0;8.3251,-.7155,0;2.843,5.3629,0;7.32,-2.4446,0;5.3353,2.7575,0;2.1019,10.1373,0;1.3455,8.8426,0;3.6013,10.1361,0;0,-.5,0;-1.3001,.2469,0;2.093,7.5369,0;4.3507,8.8315,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4144,6.8433,0;4.2819,7.3407,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;7.2614,.4037,0;6.3939,-.0937,0;6.764,1.2712,0;5.8965,.7738,0;6.2665,2.1387,0;5.399,1.6413,0;4.4041,3.3762,0;5.2716,3.8737,0;4.7742,4.7412,0;4.8455,6.223,0;3.0407,4.2463,0;6.3225,-1.5756,0;7.0687,-2.8768,0; |
Duplicates | CHEMBL100058 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.sdf |