| ChEBI3492_m1_t0 (1308) |
| Formula | C18H16N6O8S3 |
| MW | 540.54 |
| InChIKey | DYAIAHUQIPBDIP-GIWBWHLENA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 56 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 14 |
| HB_Donor | 4 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 14 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -2.16 |
| logP | 0.4923 |
| PSA | 263.89 |
| MR | 124.921 |
| ABS | 0.11 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -207.46106 |
| PM7_Total_Energy_ev | -6436.10971 |
| PM7_Electronic_Energy_ev | -53959.26359 |
| PM7_Dipole_Debye | 23.089 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -3.517 |
| PM7_LUMO_Energy_ev | 2.94 |
| PM7_COSMO_Area_square_ang | 460.75 |
| PM7_COSMO_Volue_cubic_ang | 563.04 |
| PM7_Electron_Affinity_ev | -2.94 |
| PM7_Ionization_Energy_ev | 3.517 |
| PM7_Energy_Gap_ev | 6.457 |
| PM7_Global_Hardness_ev | 3.2285 |
| PM7_Global_Softness_ev | 0.30974136595942386 |
| PM7_Chemical_Potential_ev | -0.2885 |
| PM7_Electronigativity_ev | 0.2885 |
| PM7_Back_Donation_Energy_ev | -0.807125 |
| PM7_Electrophilicity_ev | 0.01289023540343813 |
| OPENEYE_Name | (6~{R},7~{R})-7-[[(2~{R})-2-hydroxy-2-phenyl-acetyl]amino]-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| SMILES | c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4CS(=O)(=O)[O-])O |
| Canonical_SMILES | O=C([C@@H](c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CS(=O)(=O)O |
| InChI | 1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/fC18H16N6O8S3/h19H/q-2 |
| InChI_3D | 1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,13,16,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,32,29,27,25,28,26,30,31,33,34,35/E:(2,3)(4,5)(28,29)(30,31,32)/F:m/E:m/CRV:35.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;s9;s10;s14;s9;;s6s12;d7;s19;d20;s7s17s21;s8s10s15;s12s14;s11;;d10;d11;d12;;;s18;s13s15;s7s16;s17s26d30d31;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s17;s17;s18;s24;s32;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;3.4905,-2.2808,0;-5.2429,1.8718,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;5.3929,-1.6636,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;4.1331,-1.021,0;4.7503,-2.9234,0;-5.2429,2.8718,0;-.8713,1.5112,0;1.7305,-1.0026,0;4.4417,-1.9722,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;3.3362,-1.8052,0;3.6448,-2.7564,0;-5.2429,1.3718,0;-3.9929,.5728,0;-4.8099,3.1218,0; |
| Duplicates | ChEBI3492_m1_t0;ChEBI52441_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3492_m1_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3492_m1_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3492_m1_t0.sdf |