DB01147 (1344) |
Formula | C19H18ClN3O5S |
MW | 435.88 |
InChIKey | LQOLIRLGBULYKD-MRPQGQGYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 50 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 3 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.77 |
logP | 2.8775 |
PSA | 138.04 |
MR | 110.744 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -102.6533 |
PM7_Total_Energy_ev | -5053.39823 |
PM7_Electronic_Energy_ev | -42915.91813 |
PM7_Dipole_Debye | 4.02669 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.526 |
PM7_LUMO_Energy_ev | -1.039 |
PM7_COSMO_Area_square_ang | 364.69 |
PM7_COSMO_Volue_cubic_ang | 481.94 |
PM7_Electron_Affinity_ev | 1.039 |
PM7_Ionization_Energy_ev | 9.526 |
PM7_Energy_Gap_ev | 8.487 |
PM7_Global_Hardness_ev | 4.2435 |
PM7_Global_Softness_ev | 0.23565453045834805 |
PM7_Chemical_Potential_ev | -5.2825 |
PM7_Electronigativity_ev | 5.2825 |
PM7_Back_Donation_Energy_ev | -1.060875 |
PM7_Electrophilicity_ev | 3.287947007187463 |
OPENEYE_Name | (2~{S},5~{R},6~{R})-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
SMILES | c1ccc(c(c1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)Cl |
Canonical_SMILES | OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl |
InChI | 1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/f/h21,26H |
InChI_3D | 1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 |
AuxInfo | 1/1/N:17,18,19,1,2,3,4,9,5,7,6,8,13,14,11,10,15,12,16,29,22,20,21,24,23,25,27,26,28/E:(2,3)(26,27)/F:17,18,19,1,2,3,4,9,5,7,6,8,13,14,11,10,15,12,16,29,22,20,21,24,23,27,25,26,28/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;;s6;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s15s16;s7;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s27;/rC:-2.7651,1.2563,0;-3.5121,1.9212,0;-1.814,1.5653,0;-3.3059,2.905,0;-1.6078,2.5491,0;.866,2.5,0;-2.3527,3.224,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;1.7321,1,0;2.1318,-3.0319,0;1.3696,4.0417,0;.5497,-2.3271,0;1.9514,.3089,0;-2.1476,4.2027,0;-2.8677,.767,0;-3.987,1.7646,0;-1.442,1.2313,0;-3.6794,3.2374,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-.433,1.25,0;.3462,-2.7839,0; |
Duplicates | DB01147 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01147.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01147.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01147.sdf |