ChEBI560555_t1 (108783) |
Formula | C25H28N6O7S3 |
MW | 620.71 |
InChIKey | RGORLPIDWUFZQB-CKFYMFOVNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 69 |
Number_Heavy_Atoms | 41 |
Number_Rings | 4 |
Number_Bonds | 72 |
Rotat_Bonds | 12 |
Unbranched_Chain | 3 |
Chiral_Centers | 3 |
ONatoms | 13 |
HB_Donor | 1 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 13 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 3.01 |
logP | 3.0307 |
PSA | 257.51 |
MR | 159.985 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -80.21305 |
PM7_Total_Energy_ev | -7158.12813 |
PM7_Electronic_Energy_ev | -74538.98722 |
PM7_Dipole_Debye | 3.81686 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.472 |
PM7_LUMO_Energy_ev | -0.988 |
PM7_COSMO_Area_square_ang | 515.49 |
PM7_COSMO_Volue_cubic_ang | 697.22 |
PM7_Electron_Affinity_ev | 0.988 |
PM7_Ionization_Energy_ev | 8.472 |
PM7_Energy_Gap_ev | 7.484 |
PM7_Global_Hardness_ev | 3.742 |
PM7_Global_Softness_ev | 0.2672367717797969 |
PM7_Chemical_Potential_ev | -4.73 |
PM7_Electronigativity_ev | 4.73 |
PM7_Back_Donation_Energy_ev | -0.9355 |
PM7_Electrophilicity_ev | 2.989430785676109 |
OPENEYE_Name | 2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate |
SMILES | c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)OCOC(=O)C(C)(C)C)C=Cc4c(ncs4)C |
Canonical_SMILES | CO/N=C(/c1csc(n1)N)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)OCOC(=O)C(C)(C)C)/C=Cc1scnc1C |
InChI | 1/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/f/h26H2 |
InChI_3D | 1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/b7-6-,29-17+,30-16-/t13-,18+,21-/m1/s1 |
AuxInfo | 1/1/N:19,20,21,22,23,11,10,16,1,2,24,5,7,3,4,12,17,8,14,9,18,13,15,6,25,30,26,27,31,28,29,34,32,33,35,38,36,37,41,39,40/E:(2,3,4)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;s7;;s4;s7w10;s3;s8;s12;;s7;s9;s17;s5;;;;;;s15s20s21s22;d2s5;s3d6;w12;s8s9s18;s6;s14w17;d9;d13;d14;d15;s13s24;s15s24;s23s28;s1s6;s2s4;s16s18;s1;s2;s7;s8;s10;s11;s16;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s30;/rC:-4.2678,5.1299,0;4.6554,1.1876,0;-3.6395,4.3519,0;3.0517,1.414,0;3.4883,2.3137,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.0667,1.2414,0;1.7237,.3021,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.0183,3.1964,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;.067,-2.9735,0;1.0056,-5.4472,0;4.4799,2.1737,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;3.7684,.7163,0;-.8713,1.5112,0;-4.767,5.1028,0;5.105,.9687,0;.1701,-.4702,0;-1.1934,-.8825,0;1.7457,1.6248,0;2.0447,-.0813,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.4596,3.4314,0;2.5769,2.9613,0;2.7832,3.6377,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0; |
Duplicates | ChEBI560555_t1 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.sdf |