CHEMBL100057_p7 (60) |
Formula | C29H35F2N4O6S |
MW | 605.68 |
InChIKey | QAKKTLZWZARYJA-KVNROTRONA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 77 |
Number_Heavy_Atoms | 42 |
Number_Rings | 4 |
Number_Bonds | 80 |
Rotat_Bonds | 16 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 10 |
HB_Donor | 5 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.01 |
logP | 3.8787 |
PSA | 153.19 |
MR | 157.853 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -121.83246 |
PM7_Total_Energy_ev | -7652.05541 |
PM7_Electronic_Energy_ev | -79301.91577 |
PM7_Dipole_Debye | 14.87456 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.386 |
PM7_LUMO_Energy_ev | -3.625 |
PM7_COSMO_Area_square_ang | 506.8 |
PM7_COSMO_Volue_cubic_ang | 719.49 |
PM7_Electron_Affinity_ev | 3.625 |
PM7_Ionization_Energy_ev | 11.386 |
PM7_Energy_Gap_ev | 7.761 |
PM7_Global_Hardness_ev | 3.8805 |
PM7_Global_Softness_ev | 0.2576987501610617 |
PM7_Chemical_Potential_ev | -7.5055 |
PM7_Electronigativity_ev | 7.5055 |
PM7_Back_Donation_Energy_ev | -0.970125 |
PM7_Electrophilicity_ev | 7.2584113194176005 |
OPENEYE_Name | [1-[4-[(2,5-difluorophenyl)methylcarbamoylamino]phenyl]sulfonyl-4-piperidyl]methyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium |
SMILES | c1cc(ccc1NC(=O)NCc2cc(ccc2F)F)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O |
Canonical_SMILES | O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCc1cc(F)ccc1F |
InChI | 1/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/p+1/fC29H35F2N4O6S/h32-34H/q+1 |
InChI_3D | 1S/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/p+1/t25-/m0/s1 |
AuxInfo | 1/1/N:7,1,2,3,4,5,6,9,10,8,20,21,22,23,11,26,25,27,28,24,12,16,13,14,29,15,18,17,19,40,41,33,32,31,30,37,38,34,35,36,39,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(39,40)/F:m/E:m/CRV:42.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;d7;d1;s2;;s11;s1d2;s3d4;s5d6;s7d11;s8d12;s9d10;;;;s20;s21;s20s21;s12;s24;;;s27s28;s22s23;s13s19;s19s25;s26s27;d19;;;s14;s29;s15s28;s16;s17;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;s33;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;4.3301,10.5311,0;4.3331,9.5259,0;.8675,4.5181,0;-.8675,4.5181,0;2.5951,10.526,0;2.5981,9.5208,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;3.4611,11.0261,0;3.4671,9.0157,0;0,4.0104,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.732,9.0208,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;3.4582,12.026,0;3.47,8.0157,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;4.762,10.783,0;4.7675,9.2785,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.1617,10.7753,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.982,8.5878,0;1.482,9.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0; |
Duplicates | CHEMBL100057_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.sdf |