CHEMBL5199875 (2542869) |
Formula | C31H20F2N2O7 |
MW | 570.51 |
InChIKey | RBKUVYZVYBRZRO-YNDYHMGXNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 62 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 66 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 5 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.01 |
logP | 5.791 |
PSA | 149.1 |
MR | 153.824 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -229.42981 |
PM7_Total_Energy_ev | -7446.81835 |
PM7_Electronic_Energy_ev | -57523.31367 |
PM7_Dipole_Debye | 2.17483 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.842 |
PM7_LUMO_Energy_ev | -1.322 |
PM7_COSMO_Area_square_ang | 555.82 |
PM7_COSMO_Volue_cubic_ang | 618.06 |
PM7_Electron_Affinity_ev | 1.322 |
PM7_Ionization_Energy_ev | 8.842 |
PM7_Energy_Gap_ev | 7.52 |
PM7_Global_Hardness_ev | 3.76 |
PM7_Global_Softness_ev | 0.26595744680851063 |
PM7_Chemical_Potential_ev | -5.082 |
PM7_Electronigativity_ev | 5.082 |
PM7_Back_Donation_Energy_ev | -0.94 |
PM7_Electrophilicity_ev | 3.4344047872340426 |
OPENEYE_Name | (~{E})-3-(3,4-difluorophenyl)-~{N}-[9-oxo-7-[[(~{E})-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]xanthen-2-yl]prop-2-enamide |
SMILES | c1cc(c(cc1C=CC(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)C=Cc5cc(c(c(c5)O)O)O)F)F |
Canonical_SMILES | O=C(Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)/C=C/c1ccc(c(c1)F)F)/C=C/c1cc(O)c(c(c1)O)O |
InChI | 1/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/f/h34-35H |
InChI_3D | 1S/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/b9-2+,10-3+ |
AuxInfo | 1/1/N:1,26,27,2,3,6,4,5,28,29,11,9,10,7,8,14,15,16,17,12,13,23,24,20,21,18,19,30,31,25,22,41,42,32,33,38,39,35,36,34,40,37/E:(12,13)(24,25)(36,37)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;;;;;;s7;s8;s1d11;d9s10;s2d7;s3d8;s4d12;s5d13;s9;d10;d20s21;s6;s11d23;s12s13;s14;s15;w26;w27;s28;s29;s16s30;s17s31;d25;d30;d31;s18s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s32;s33;s38;s39;s40;/rC:-5.1969,-.014,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-6.0666,.4797,0;.8679,.5079,0;4.3415,.5094,0;7.8136,4.5011,0;8.6801,2.9979,0;-4.336,1.4925,0;1.7358,0,0;3.4735,.0022,0;-4.3316,.4873,0;7.8159,3.501,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.6845,5.0031,0;9.551,3.4999,0;9.5576,4.505,0;-6.071,1.4849,0;-5.2057,1.9964,0;2.6012,.5067,0;-3.4641,-.0102,0;6.9495,3.0016,0;-2.5995,.4924,0;6.9488,2.0016,0;-1.732,-.0051,0;6.0824,1.5022,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.7291,-1.0051,0;5.2168,2.0028,0;2.6038,-1.5046,0;8.6822,6.0031,0;10.4152,2.9968,0;10.424,5.0045,0;-6.9406,1.9785,0;-5.2101,2.9964,0;-5.1947,-.514,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-6.4981,.2272,0;.8679,1.0079,0;4.3406,1.0094,0;7.3804,4.7507,0;8.6791,2.4979,0;-3.9033,1.7431,0;-3.4626,-.5102,0;6.5167,3.2519,0;-2.601,.9924,0;7.3817,1.7513,0;-.869,.9975,0;6.5146,.2519,0;8.2487,6.2521,0;10.8491,3.2452,0;10.4243,5.5045,0; |
Duplicates | CHEMBL5199875 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.sdf |