CHEMBL5199803_p0 (2542799) |
Formula | C32H30N2O8 |
MW | 570.6 |
InChIKey | KPQNZYYSEZBIEF-GLAYEKRENA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 72 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 76 |
Rotat_Bonds | 13 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 4 |
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 | -0.47 |
logP | 4.5808 |
PSA | 149.54 |
MR | 162.089 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -214.00308 |
PM7_Total_Energy_ev | -7068.71836 |
PM7_Electronic_Energy_ev | -65988.76108 |
PM7_Dipole_Debye | 4.69258 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.084 |
PM7_LUMO_Energy_ev | -0.999 |
PM7_COSMO_Area_square_ang | 547.17 |
PM7_COSMO_Volue_cubic_ang | 667.72 |
PM7_Electron_Affinity_ev | 0.999 |
PM7_Ionization_Energy_ev | 9.084 |
PM7_Energy_Gap_ev | 8.085 |
PM7_Global_Hardness_ev | 4.0425 |
PM7_Global_Softness_ev | 0.24737167594310452 |
PM7_Chemical_Potential_ev | -5.0415 |
PM7_Electronigativity_ev | 5.0415 |
PM7_Back_Donation_Energy_ev | -1.010625 |
PM7_Electrophilicity_ev | 3.1436885899814473 |
OPENEYE_Name | (1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid |
SMILES | c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCCN5CC(=CCC5)C(=O)O)O |
Canonical_SMILES | Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCCN1CCC=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/h38H |
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) |
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:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,41,37,35,42,38/E:(4,5)(7,8)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:4.1243,12.397,0;3.2567,10.8945,0;5.8565,8.3887,0;2.61,5.5156,0;3.2538,12.8996,0;2.3862,11.3972,0;6.7202,7.8835,0;1.7395,5.013,0;1.7425,7.0181,0;7.6014,9.3897,0;4.1213,11.3969,0;5.8553,9.3887,0;2.6071,6.5156,0;.872,6.5155,0;6.728,9.891,0;2.3804,12.4023,0;7.5926,8.384,0;.866,5.5104,0;;4.9873,10.8969,0;4.9886,9.8906,0;-.8675,.4975,0;5.8602,11.3991,0;3.4731,7.0156,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0074,7.0181,0;3.4731,8.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,9.0156,0;5.8606,12.3991,0;4.3391,6.5156,0;-2.5995,.495,0;6.7344,10.8951,0;1.5144,12.9023,0;8.4557,7.879,0;-1.7313,-1.0038,0;0,5.0104,0;4.5577,12.6463,0;3.2574,10.3945,0;5.4229,8.1397,0;3.0434,5.2662,0;3.2553,13.3996,0;1.9539,11.1459,0;6.7181,7.3835,0;1.7409,4.513,0;1.7432,7.5181,0;8.0351,9.6384,0;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;-.2439,6.5858,0;.2587,7.4504,0;-.4249,7.2694,0;2.9731,8.0156,0;3.9731,8.0156,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.0401,9.2656,0;1.5144,13.4023,0;8.4528,7.379,0;-2.164,-1.2544,0; |
Duplicates | CHEMBL5199803_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.sdf |