CompChem-Database: details for selected entry

ChEBI2676_p7 (758)

FormulaC16H19N3O5S
MW365.4
InChIKeyLSQZJLSUYDQPKJ-JLGFQASFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms25
Number_Rings3
Number_Bonds47
Rotat_Bonds7
Unbranched_Chain1
Chiral_Centers4
ONatoms8
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP-2.95
logP-0.3643
PSA159.88
MR95.8446
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-83.60999
PM7_Total_Energy_ev-4430.30781
PM7_Electronic_Energy_ev-34928.22984
PM7_Dipole_Debye27.98015
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.447
PM7_LUMO_Energy_ev-2.01
PM7_COSMO_Area_square_ang331.19
PM7_COSMO_Volue_cubic_ang416.29
PM7_Electron_Affinity_ev2.01
PM7_Ionization_Energy_ev7.447
PM7_Energy_Gap_ev5.437
PM7_Global_Hardness_ev2.7185
PM7_Global_Softness_ev0.36784991723376864
PM7_Chemical_Potential_ev-4.7285
PM7_Electronigativity_ev4.7285
PM7_Back_Donation_Energy_ev-0.679625
PM7_Electrophilicity_ev4.112325225308075
OPENEYE_Name(2~{S},5~{R},6~{R})-6-[[(2~{R})-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESc1cc(ccc1C(C(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C)[NH3+])O
Canonical_SMILESO=C([C@@H](c1ccc(cc1)O)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/f/h17-18H
InChI_3D1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p+1/t9-,10-,11+,14-/m1/s1
AuxInfo1/1/N:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,23,22,20,21,24,25/E:(1,2)(3,4)(5,6)(23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNN+NOOOOO-SHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;s13;s13;s5s9;s7s11s12;s16;s9s10;d7;d8;d9;s6;s8;s12s13;s1;s2;s3;s4;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s23;s18;/rC:-4.7475,-.0015,0;-4.7475,1.7335,0;-5.7527,-.0015,0;-5.7527,1.7335,0;-4.25,.866,0;-6.2604,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-7.2604,.866,0;2.1318,-3.0319,0;1.9514,.3089,0;-4.4969,-.4341,0;-4.4969,2.1662,0;-6.0014,-.4352,0;-6.0014,2.1673,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;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;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-7.5104,.433,0;-2.5,2.366,0;
DuplicatesChEBI2676_p7;ChEBI51254_m1_p7;ChEBI51255_m1_p7;ChEBI51256_p7;ChEBI95232_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2676_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2676_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2676_p7.sdf