DB00535_t1 (566) |
Formula | C14H12N5O5S2 |
MW | 394.4 |
InChIKey | IMXLMLYFIHCDAI-WQOULNGONA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 10 |
HB_Donor | 2 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.29 |
logP | 1.3341 |
PSA | 208.92 |
MR | 99.8492 |
ABS | 0.11 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -53.00022 |
PM7_Total_Energy_ev | -4639.58027 |
PM7_Electronic_Energy_ev | -36006.54614 |
PM7_Dipole_Debye | 7.85471 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.652 |
PM7_LUMO_Energy_ev | 1.055 |
PM7_COSMO_Area_square_ang | 324.72 |
PM7_COSMO_Volue_cubic_ang | 417.66 |
PM7_Electron_Affinity_ev | -1.055 |
PM7_Ionization_Energy_ev | 5.652 |
PM7_Energy_Gap_ev | 6.707 |
PM7_Global_Hardness_ev | 3.3535 |
PM7_Global_Softness_ev | 0.2981959147159684 |
PM7_Chemical_Potential_ev | -2.2985 |
PM7_Electronigativity_ev | 2.2985 |
PM7_Back_Donation_Energy_ev | -0.838375 |
PM7_Electrophilicity_ev | 0.7876997539883703 |
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 |
SMILES | c1c(nc(s1)N)C(C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-])N=O |
Canonical_SMILES | O=N[C@@H](c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC/C(=C/C)/[C@H]2C(=O)O |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | DB00535_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 |