DB00535_t0 (565) |
Formula | C14H13N5O5S2 |
MW | 395.41 |
InChIKey | RTXOFQZKPXMALH-RZOUBBMZNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 10 |
HB_Donor | 4 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.44 |
logP | 0.7382 |
PSA | 211.75 |
MR | 98.1684 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -35.20042 |
PM7_Total_Energy_ev | -4652.02653 |
PM7_Electronic_Energy_ev | -34930.99487 |
PM7_Dipole_Debye | 9.81829 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.038 |
PM7_LUMO_Energy_ev | -1.193 |
PM7_COSMO_Area_square_ang | 353.52 |
PM7_COSMO_Volue_cubic_ang | 412.32 |
PM7_Electron_Affinity_ev | 1.193 |
PM7_Ionization_Energy_ev | 9.038 |
PM7_Energy_Gap_ev | 7.845 |
PM7_Global_Hardness_ev | 3.9225 |
PM7_Global_Softness_ev | 0.25493945188017847 |
PM7_Chemical_Potential_ev | -5.1155 |
PM7_Electronigativity_ev | 5.1155 |
PM7_Back_Donation_Energy_ev | -0.980625 |
PM7_Electrophilicity_ev | 3.335671159974506 |
OPENEYE_Name | (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
SMILES | c1c(nc(s1)N)C(=NO)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C |
Canonical_SMILES | O/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C=C |
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/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2 |
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/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/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:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,23,21,24,26,25/rA:39cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;;;d4;;;s4d7;s2;s5;s9;s4;s6;s13;s2d3;w9;s5s6s14;s3;s11s13;d6;d10;d11;s10;s16;s1s3;s12s14;s1;s7;s7;s8;s12;s12;s13;s14;s18;s18;s19;s23;s24;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-5.2429,.1398,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;1.7328,.4974,0;2.1647,-.2533,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.4929,-.2932,0; |
Duplicates | DB00535_t0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00535_t0.sdf |