CHEMBL5199894_p7 (2542886) |
Formula | C23H24ClFN5O2 |
MW | 456.93 |
InChIKey | UTFCQSNTRJJDCY-WMTCIYPXNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 59 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.44 |
logP | 5.4107 |
PSA | 80.58 |
MR | 128.882 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 121.3132 |
PM7_Total_Energy_ev | -5395.31518 |
PM7_Electronic_Energy_ev | -44002.45464 |
PM7_Dipole_Debye | 34.6484 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.453 |
PM7_LUMO_Energy_ev | -4.753 |
PM7_COSMO_Area_square_ang | 464.03 |
PM7_COSMO_Volue_cubic_ang | 516 |
PM7_Electron_Affinity_ev | 4.753 |
PM7_Ionization_Energy_ev | 10.453 |
PM7_Energy_Gap_ev | 5.7 |
PM7_Global_Hardness_ev | 2.85 |
PM7_Global_Softness_ev | 0.3508771929824561 |
PM7_Chemical_Potential_ev | -7.603 |
PM7_Electronigativity_ev | 7.603 |
PM7_Back_Donation_Energy_ev | -0.7125 |
PM7_Electrophilicity_ev | 10.141334912280701 |
OPENEYE_Name | (~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-3-piperidin-1-ium-1-yl-prop-2-enamide |
SMILES | c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=C[NH+]4CCCCC4)Cl)F |
Canonical_SMILES | COc1cc2ncnc(c2cc1NC(=O)/C=C/[NH+]1CCCCC1)Nc1ccc(c(c1)Cl)F |
InChI | 1/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/p+1/fC23H24ClFN5O2/h28-30H/q+1 |
InChI_3D | 1S/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/p+1/b10-7+ |
AuxInfo | 1/1/N:23,18,19,20,1,2,15,21,22,16,5,3,4,6,9,7,13,12,8,10,11,17,14,32,31,24,25,27,28,26,29,30/E:(3,4)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;d6s8;s6d14;s16s21s22;s9s14;s10s17;d17;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s27;s28;s26;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;-3.923,-5.7713,0;-2.9383,-5.5971,0;-4.5707,-5.0093,0;-2.5977,-4.6513,0;-4.2301,-4.0635,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2419,-3.8798,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.8675,1.5031,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-4.3549,-6.0232,0;-3.7509,-6.2407,0;-2.9375,-6.0971,0;-2.4457,-5.6827,0;-5.0048,-4.7612,0;-4.89,-5.394,0;-2.1644,-4.9007,0;-2.2761,-4.2685,0;-4.2338,-3.5635,0;-4.723,-3.9794,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-3.4155,-3.4108,0; |
Duplicates | CHEMBL5199894_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.sdf |