CHEMBL100452_p7 (470) |
Formula | C22H31N3O3S |
MW | 417.57 |
InChIKey | JIAJVMIFZOMEGE-GGQOLFEHNA-P |
Entry_Date | 2023-09-01 |
Net_Charge | 2 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 63 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.84 |
logP | 4.8426 |
PSA | 83.66 |
MR | 125.286 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 257.17254 |
PM7_Total_Energy_ev | -4726.75127 |
PM7_Electronic_Energy_ev | -44636.88699 |
PM7_Dipole_Debye | 18.72874 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -14.948 |
PM7_LUMO_Energy_ev | -6.894 |
PM7_COSMO_Area_square_ang | 397.65 |
PM7_COSMO_Volue_cubic_ang | 516.96 |
PM7_Electron_Affinity_ev | 6.894 |
PM7_Ionization_Energy_ev | 14.948 |
PM7_Energy_Gap_ev | 8.054 |
PM7_Global_Hardness_ev | 4.027 |
PM7_Global_Softness_ev | 0.24832381425378694 |
PM7_Chemical_Potential_ev | -10.921 |
PM7_Electronigativity_ev | 10.921 |
PM7_Back_Donation_Energy_ev | -1.00675 |
PM7_Electrophilicity_ev | 14.808572262229948 |
OPENEYE_Name | ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzenesulfonamide |
SMILES | c1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4 |
Canonical_SMILES | Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NS(=O)(=O)c1ccccc1 |
InChI | 1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2/fC22H31N3O3S/h24-25H/q+2 |
InChI_3D | 1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2 |
AuxInfo | 1/1/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/F:m/E:m/CRV:29.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;s23;s24;/rC:-3.8422,9.9261,0;-2.8644,10.1361,0;-4.1547,8.9762,0;-2.1924,9.3885,0;-3.4827,8.2286,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-2.4981,8.431,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.161,6.9437,0;-1.0859,8.3559,0;-2.5732,7.0188,0;-2.6356,2.4174,0;-1.8296,7.6874,0;-4.1764,10.2979,0;-2.7102,10.6117,0;-4.644,8.8733,0;-1.7035,9.4936,0;-3.6389,7.7537,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-.6719,7.0473,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0; |
Duplicates | CHEMBL100452_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.sdf |