CompChem-Database: details for selected entry

DB01147 (1344)

FormulaC19H18ClN3O5S
MW435.88
InChIKeyLQOLIRLGBULYKD-MRPQGQGYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds50
Rotat_Bonds6
Unbranched_Chain1
Chiral_Centers3
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP1.77
logP2.8775
PSA138.04
MR110.744
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-102.6533
PM7_Total_Energy_ev-5053.39823
PM7_Electronic_Energy_ev-42915.91813
PM7_Dipole_Debye4.02669
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.526
PM7_LUMO_Energy_ev-1.039
PM7_COSMO_Area_square_ang364.69
PM7_COSMO_Volue_cubic_ang481.94
PM7_Electron_Affinity_ev1.039
PM7_Ionization_Energy_ev9.526
PM7_Energy_Gap_ev8.487
PM7_Global_Hardness_ev4.2435
PM7_Global_Softness_ev0.23565453045834805
PM7_Chemical_Potential_ev-5.2825
PM7_Electronigativity_ev5.2825
PM7_Back_Donation_Energy_ev-1.060875
PM7_Electrophilicity_ev3.287947007187463
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
SMILESc1ccc(c(c1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)Cl
Canonical_SMILESOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesDB01147
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