CompChem-Database: details for selected entry

DB00535_t1 (566)

FormulaC14H12N5O5S2
MW394.4
InChIKeyIMXLMLYFIHCDAI-WQOULNGONA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms39
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds41
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers3
ONatoms10
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors7
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations0
XLogP30
XLogP-0.29
logP1.3341
PSA208.92
MR99.8492
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-53.00022
PM7_Total_Energy_ev-4639.58027
PM7_Electronic_Energy_ev-36006.54614
PM7_Dipole_Debye7.85471
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.652
PM7_LUMO_Energy_ev1.055
PM7_COSMO_Area_square_ang324.72
PM7_COSMO_Volue_cubic_ang417.66
PM7_Electron_Affinity_ev-1.055
PM7_Ionization_Energy_ev5.652
PM7_Energy_Gap_ev6.707
PM7_Global_Hardness_ev3.3535
PM7_Global_Softness_ev0.2981959147159684
PM7_Chemical_Potential_ev-2.2985
PM7_Electronigativity_ev2.2985
PM7_Back_Donation_Energy_ev-0.838375
PM7_Electrophilicity_ev0.7876997539883703
OPENEYE_Name(2~{S},3~{E},6~{R},7~{Z})-7-[(2~{S})-2-(2-aminothiazol-4-yl)-2-nitroso-acetyl]imino-3-ethylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESc1c(nc(s1)N)C(C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-])N=O
Canonical_SMILESO=N[C@@H](c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC/C(=C/C)/[C@H]2C(=O)O
InChI1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/p-1/fC14H12N5O5S2/h15H2/q-1
InChI_3D1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/b5-2-,17-8-/t7-,9-,12+/m0/s1
AuxInfo1/1/N:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNNOOOO-OSSHHHHHHHHHHHH/rB:d1;;;s4;;;w4s7;s2;s5;s9;s4;s6;s13;s2d3;s9;s5s6s14;s3;s11w13;d6;d10;d11;s10;d16;s1s3;s12s14;s1;s5;s7;s7;s7;s8;s9;s12;s12;s14;s18;s18;/rC:-6.8181,2.7132,0;-5.8301,2.8683,0;-6.5668,4.3132,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.381,-.3786,0;1.5142,-.8773,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.6748,3.8576,0;-4.4159,2.8683,0;-1.7375,.0003,0;-6.7233,5.3009,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-4.6748,3.8342,0;-7.2764,3.6022,0;-.8713,1.5112,0;-7.0443,2.2673,0;-.551,-.8835,0;2.6303,-.812,0;2.1317,.0548,0;2.8144,-.1293,0;1.5134,-1.3773,0;-5.4766,1.8076,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-7.1901,5.48,0;-6.3347,5.6155,0;
DuplicatesDB00535_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t1.sdf