CHEMBL5199873 (2542867) |
Formula | C17H15FN2O2S |
MW | 330.38 |
InChIKey | MNPLZUMVCVASAV-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 23 |
Number_Rings | 4 |
Number_Bonds | 41 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.91 |
logP | 4.0727 |
PSA | 61.55 |
MR | 90.3077 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -46.91641 |
PM7_Total_Energy_ev | -3895.03247 |
PM7_Electronic_Energy_ev | -27662.90045 |
PM7_Dipole_Debye | 5.93034 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.501 |
PM7_LUMO_Energy_ev | -0.794 |
PM7_COSMO_Area_square_ang | 318.45 |
PM7_COSMO_Volue_cubic_ang | 361.58 |
PM7_Electron_Affinity_ev | 0.794 |
PM7_Ionization_Energy_ev | 8.501 |
PM7_Energy_Gap_ev | 7.707 |
PM7_Global_Hardness_ev | 3.8535 |
PM7_Global_Softness_ev | 0.2595043466978072 |
PM7_Chemical_Potential_ev | -4.6475 |
PM7_Electronigativity_ev | 4.6475 |
PM7_Back_Donation_Energy_ev | -0.963375 |
PM7_Electrophilicity_ev | 2.8025504411573894 |
OPENEYE_Name | (2~{S})-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole |
SMILES | c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)F |
Canonical_SMILES | Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2 |
InChI | 1/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2 |
InChI_3D | 1S/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2 |
AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,16,17,15,12,13,9,10,11,14,22,18,19,20,21,23/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s16;s11s14;s15s17;;;s12;s13s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;7.941,-4.7406,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;2.4659,1.622,0; |
Duplicates | CHEMBL5199873 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.sdf |