CHEMBL5199666 (2542651) |
Formula | C21H18N4O3S |
MW | 406.46 |
InChIKey | CDAWMQZSOPLPRB-FHGMOFAHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 50 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.28 |
logP | 5.5559 |
PSA | 126.58 |
MR | 112.501 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 5.85912 |
PM7_Total_Energy_ev | -4628.16024 |
PM7_Electronic_Energy_ev | -36580.42287 |
PM7_Dipole_Debye | 5.58823 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.356 |
PM7_LUMO_Energy_ev | -1.421 |
PM7_COSMO_Area_square_ang | 400.3 |
PM7_COSMO_Volue_cubic_ang | 451.26 |
PM7_Electron_Affinity_ev | 1.421 |
PM7_Ionization_Energy_ev | 8.356 |
PM7_Energy_Gap_ev | 6.935 |
PM7_Global_Hardness_ev | 3.4675 |
PM7_Global_Softness_ev | 0.2883922134102379 |
PM7_Chemical_Potential_ev | -4.8885 |
PM7_Electronigativity_ev | 4.8885 |
PM7_Back_Donation_Energy_ev | -0.866875 |
PM7_Electrophilicity_ev | 3.445916690699351 |
OPENEYE_Name | 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-benzenesulfonamide |
SMILES | c1ccc2c(c1)c(nnc2Nc3ccc(cc3)O)c4ccc(c(c4)S(=O)(=O)N)C |
Canonical_SMILES | Oc1ccc(cc1)Nc1nnc(c2c1cccc2)c1ccc(c(c1)S(=O)(=O)N)C |
InChI | 1/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28)/f/h23H,22H2 |
InChI_3D | 1S/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28) |
AuxInfo | 1/1/N:21,1,2,3,4,6,5,7,8,9,10,11,15,14,16,17,12,13,18,19,20,24,25,22,23,28,26,27,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;s15;d19;d20s22;;s16s20;;;s17;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s24;s25;s28;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7299,2.7557,0;1.7228,3.7557,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.465,2.7629,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;2.5913,4.2618,0;3.4696,-3.0047,0;5.2106,-4.0101,0;3.4668,3.768,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5789,6.0118,0;3.4735,.0022,0;3.4748,-1.0035,0;5.1947,4.7752,0;2.6037,-2.5046,0;3.8272,5.1355,0;4.8343,3.4076,0;6.0766,-4.5102,0;4.3307,4.2716,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2979,2.5039,0;1.2884,4.0032,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.8983,2.5134,0;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;5.1926,5.2752,0;5.6287,4.5269,0;2.1706,-2.7545,0;6.0765,-5.0102,0; |
Duplicates | CHEMBL5199666 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.sdf |