CHEMBL100161_t0 (174) |
Formula | C15H10N2O2S |
MW | 282.32 |
InChIKey | HYJQOUIMCGDYCT-UYBDAZJANA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 20 |
Number_Rings | 4 |
Number_Bonds | 33 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.44 |
logP | 3.3142 |
PSA | 83.04 |
MR | 78.289 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 42.13169 |
PM7_Total_Energy_ev | -3114.8936 |
PM7_Electronic_Energy_ev | -20707.30293 |
PM7_Dipole_Debye | 5.05473 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.91 |
PM7_LUMO_Energy_ev | -1.453 |
PM7_COSMO_Area_square_ang | 281.38 |
PM7_COSMO_Volue_cubic_ang | 309.42 |
PM7_Electron_Affinity_ev | 1.453 |
PM7_Ionization_Energy_ev | 8.91 |
PM7_Energy_Gap_ev | 7.457 |
PM7_Global_Hardness_ev | 3.7285 |
PM7_Global_Softness_ev | 0.2682043717312592 |
PM7_Chemical_Potential_ev | -5.1815 |
PM7_Electronigativity_ev | 5.1815 |
PM7_Back_Donation_Energy_ev | -0.932125 |
PM7_Electrophilicity_ev | 3.60036774171919 |
OPENEYE_Name | 8-phenyl-[1,3]dioxolo[4,5-g]phthalazine-5-thiol |
SMILES | c1ccc(cc1)c2c3cc4c(cc3c(nn2)S)OCO4 |
Canonical_SMILES | Sc1nnc(c2c1cc1OCOc1c2)c1ccccc1 |
InChI | 1/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)/f/h20H |
InChI_3D | 1S/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20) |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,15,10,8,9,11,12,13,14,16,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8s10;s9;;d13;d14s16;s11s15;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s20;/rC:.868,4.2682,0;1.7355,3.7707,0;.0005,3.7707,0;1.7355,2.7655,0;.0005,2.7655,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;.8679,2.2578,0;3.4726,-.0003,0;3.4722,-1.0081,0;.8679,.5078,0;.8679,-1.5035,0;5.0234,-.5047,0;;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;.8676,-2.5035,0;.868,4.7682,0;2.1681,4.0213,0;-.4322,4.0214,0;2.1692,2.5167,0;-.4333,2.5168,0;2.6005,1.0067,0;2.6029,-2.0046,0;5.3951,-.1703,0;5.3949,-.8394,0;1.3005,-2.7536,0; |
Duplicates | CHEMBL100161_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.sdf |