CHEMBL100081_p7 (82) |
Formula | C29H36N3O6S |
MW | 554.68 |
InChIKey | QDBZCMIHMMMYES-KNBHTINYNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 75 |
Number_Heavy_Atoms | 39 |
Number_Rings | 4 |
Number_Bonds | 78 |
Rotat_Bonds | 13 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.56 |
logP | 6.0066 |
PSA | 117.99 |
MR | 154.314 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -7.61532 |
PM7_Total_Energy_ev | -6546.7025 |
PM7_Electronic_Energy_ev | -70752.88471 |
PM7_Dipole_Debye | 18.73407 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.439 |
PM7_LUMO_Energy_ev | -3.313 |
PM7_COSMO_Area_square_ang | 476.44 |
PM7_COSMO_Volue_cubic_ang | 659.58 |
PM7_Electron_Affinity_ev | 3.313 |
PM7_Ionization_Energy_ev | 11.439 |
PM7_Energy_Gap_ev | 8.126 |
PM7_Global_Hardness_ev | 4.063 |
PM7_Global_Softness_ev | 0.24612355402412012 |
PM7_Chemical_Potential_ev | -7.376 |
PM7_Electronigativity_ev | 7.376 |
PM7_Back_Donation_Energy_ev | -1.01575 |
PM7_Electrophilicity_ev | 6.695222249569284 |
OPENEYE_Name | 2-[(4-methoxyphenyl)sulfonyl-[[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid |
SMILES | c1cc(c(c(c1)C)N(Cc2ccc(cc2)OCC[NH+]3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO |
Canonical_SMILES | COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCC[NH+]1CCCCC1 |
InChI | 1/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1/fC29H36N3O6S/h30-31H/q+1 |
InChI_3D | 1S/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1 |
AuxInfo | 1/1/N:25,26,20,21,22,1,3,2,4,5,6,7,8,9,10,11,23,24,28,29,27,14,13,16,17,18,12,15,19,31,30,32,33,36,34,35,37,38,39/E:(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(35,36)/F:m/E:m/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;d3;d12s14;s8d9;s6d7;s10d11;s12;;s20;s20;s21;s22;s14;;s13;;s28;s23s24s28;s19;s15s27;d19;;;s31;s16s26;s17s29;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s36;s30;/rC:2.9903,10.2502,0;2.3482,11.0169,0;2.6528,9.3088,0;-2.377,7.5365,0;-.7455,6.9463,0;-2.719,6.5912,0;-1.0875,6.001,0;-2.3116,12.8354,0;-3.6385,11.7176,0;-1.664,12.0667,0;-2.9908,10.9488,0;1.3586,10.8404,0;-1.392,7.7092,0;1.6632,9.1323,0;1.0111,9.8972,0;-3.2956,12.657,0;-2.0759,5.8187,0;-2.0003,11.1195,0;.7166,11.607,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3258,8.191,0;-4.9243,13.2462,0;-1.0519,8.6496,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.0595,12.5464,0;-.7117,9.5899,0;-.2684,11.4344,0;-.5912,10.999,0;-2.1208,9.7104,0;.4175,13.3131,0;-3.9399,13.4218,0;-2.4161,4.8783,0;-1.356,10.3547,0;3.4825,10.338,0;2.5189,11.4868,0;2.9755,8.9269,0;-2.6986,7.9193,0;-.2534,7.0348,0;-3.2115,6.5049,0;-.7642,5.6196,0;-2.1422,13.3059,0;-4.1308,11.6305,0;-1.172,12.1559,0;-3.1623,10.4792,0;.321,-.3833,0;-.321,-.3833,0;-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;1.7965,8.0223,0;.8552,8.3596,0;1.1571,7.7203,0;-4.8365,12.754,0;-5.0121,13.7384,0;-5.4166,13.1584,0;-1.5221,8.8196,0;-.5817,8.4795,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.552,12.6327,0;.5889,13.7827,0;.3221,2.3928,0; |
Duplicates | CHEMBL100081_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.sdf |