CHEMBL5199803_p7 (2542800) |
Formula | C32H30N2O8 |
MW | 570.6 |
InChIKey | KPQNZYYSEZBIEF-ZYMSVLFVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 73 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 77 |
Rotat_Bonds | 13 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 5 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 0.24 |
logP | 4.795 |
PSA | 150.74 |
MR | 163.052 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -175.30883 |
PM7_Total_Energy_ev | -7066.8677 |
PM7_Electronic_Energy_ev | -69521.74425 |
PM7_Dipole_Debye | 24.00912 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.11 |
PM7_LUMO_Energy_ev | -1.544 |
PM7_COSMO_Area_square_ang | 513.17 |
PM7_COSMO_Volue_cubic_ang | 667.98 |
PM7_Electron_Affinity_ev | 1.544 |
PM7_Ionization_Energy_ev | 8.11 |
PM7_Energy_Gap_ev | 6.566 |
PM7_Global_Hardness_ev | 3.283 |
PM7_Global_Softness_ev | 0.3045994517209869 |
PM7_Chemical_Potential_ev | -4.827 |
PM7_Electronigativity_ev | 4.827 |
PM7_Back_Donation_Energy_ev | -0.82075 |
PM7_Electrophilicity_ev | 3.5485727992689613 |
OPENEYE_Name | (1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate |
SMILES | c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCC[NH+]5CC(=CCC5)C(=O)[O-])O |
Canonical_SMILES | Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCC[N@H+]1CCC=C(C1)C(=O)O)c1ccc(cc1)O |
InChI | 1/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)/f/h34H |
InChI_3D | 1S/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)/p+1 |
AuxInfo | 1/1/N:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,37,41,35,42,38/E:(4,5)(7,8)(38,39)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3;s4d9;s9;s10d12;s5d6;s7d10;s8d14;;s11;s12d20;d19;s20;s13;s22;s19;s22;s26;s14;s24;;s31;s27s28s31;s21s30;d23;d24;d25;s15s23;s16;s17;s25;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s39;s40;s33;/rC:4.3867,10.9408,0;3.0599,9.8229,0;.1365,11.9423,0;-2.1219,8.2417,0;5.0344,10.1721,0;3.7076,9.0542,0;-.5125,12.7039,0;-2.4639,7.2965,0;-.4904,7.6515,0;.8156,13.8358,0;3.4027,10.7623,0;1.1212,12.1167,0;-1.1369,8.4145,0;-.8323,6.7063,0;1.4624,13.064,0;4.6981,9.2249,0;-.173,13.6505,0;-1.8208,6.524,0;;2.7584,11.527,0;1.7675,11.3516,0;-.8675,.4975,0;3.0995,12.4745,0;-.7968,9.3548,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1858,5.9434,0;.1877,9.5304,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.1722,9.706,0;4.0839,12.6505,0;-1.441,10.1196,0;-2.5995,.495,0;2.4499,13.2466,0;5.3425,8.4602,0;-.8216,14.4116,0;-1.7313,-1.0038,0;-2.4161,4.8783,0;4.556,11.4113,0;2.5675,9.7358,0;-.0325,11.4717,0;-2.4435,8.6246,0;5.5263,10.2614,0;3.5361,8.5845,0;-1.0043,12.614,0;-2.9564,7.2101,0;.0017,7.74,0;.9842,14.3065,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5672,5.6201,0;.1957,6.2667,0;.1375,5.562,0;.2755,9.0382,0;.0999,10.0226,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.4943,9.3236,0;5.8347,8.548,0;-1.3134,14.321,0;.3221,2.3928,0; |
Duplicates | CHEMBL5199803_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.sdf |