CHEMBL5199727_t1 (2542718) |
Formula | C19H17N3O6 |
MW | 383.36 |
InChIKey | JLFCMXXRFDKXOM-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 28 |
Number_Rings | 5 |
Number_Bonds | 49 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 9 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.6 |
logP | 1.222 |
PSA | 112.24 |
MR | 95.4768 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -111.17326 |
PM7_Total_Energy_ev | -4890.6377 |
PM7_Electronic_Energy_ev | -38631.40263 |
PM7_Dipole_Debye | 3.69508 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.25 |
PM7_LUMO_Energy_ev | -1.397 |
PM7_COSMO_Area_square_ang | 358.05 |
PM7_COSMO_Volue_cubic_ang | 413.51 |
PM7_Electron_Affinity_ev | 1.397 |
PM7_Ionization_Energy_ev | 9.25 |
PM7_Energy_Gap_ev | 7.853 |
PM7_Global_Hardness_ev | 3.9265 |
PM7_Global_Softness_ev | 0.25467974022666495 |
PM7_Chemical_Potential_ev | -5.3235 |
PM7_Electronigativity_ev | 5.3235 |
PM7_Back_Donation_Energy_ev | -0.981625 |
PM7_Electrophilicity_ev | 3.6087676365720105 |
OPENEYE_Name | (2~{S},5~{R},6~{R},13~{E})-5-hydroxy-13-(2-methoxyphenyl)imino-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione |
SMILES | c1ccc(c(c1)N=C2CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O)OC |
Canonical_SMILES | COc1ccccc1/N=C/1CC(=O)c2c(C1=O)nc1n2[C@H]2OC[C@H]([C@H]2OC1)O |
InChI | 1/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3 |
InChI_3D | 1S/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3/b20-10+/t12-,18-,19+/m1/s1 |
AuxInfo | 1/0/N:19,1,2,3,4,10,15,14,5,13,12,17,6,9,7,8,11,16,18,22,20,21,24,27,23,28,25,26/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6s19;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.9822,1.8656,0;4.9793,.8656,0;6.5196,1.361,0;3.2472,.8707,0;4.1177,2.3681,0;4.1118,.3681,0;3.2502,1.8707,0;7.5138,1.2536,0;6.6652,-1.9447,0;7.3276,-.4685,0;7.5327,-1.4472,0;6.3334,-.361,0;-.866,3.5104,0;5.9342,2.1718,0;5.9294,.5537,0;2.3856,2.3732,0;4.1206,3.3681,0;4.1088,-.6319,0;7.9178,.3388,0;5.924,-1.2733,0;9.1986,-.9113,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0748,.4013,0;2.7551,.959,0;7.4804,1.7524,0;7.9993,1.3731,0;6.9579,-2.35,0;6.2926,-2.2781,0;7.8164,-.5739,0;7.7347,-1.9046,0;5.8334,-.3595,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.5692,-1.247,0; |
Duplicates | CHEMBL5199727_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.sdf |