CompChem-Database: details for selected entry

CHEMBL100081_p0 (81)

FormulaC29H35N3O6S
MW553.67
InChIKeyQDBZCMIHMMMYES-SREBMQDQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms74
Number_Heavy_Atoms39
Number_Rings4
Number_Bonds77
Rotat_Bonds13
Unbranched_Chain3
Chiral_Centers0
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP4.56
logP5.7924
PSA116.79
MR153.352
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-140.74209
PM7_Total_Energy_ev-6539.32015
PM7_Electronic_Energy_ev-64969.25724
PM7_Dipole_Debye2.65612
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.825
PM7_LUMO_Energy_ev-0.425
PM7_COSMO_Area_square_ang522.01
PM7_COSMO_Volue_cubic_ang647.39
PM7_Electron_Affinity_ev0.425
PM7_Ionization_Energy_ev8.825
PM7_Energy_Gap_ev8.4
PM7_Global_Hardness_ev4.2
PM7_Global_Softness_ev0.23809523809523808
PM7_Chemical_Potential_ev-4.625
PM7_Electronigativity_ev4.625
PM7_Back_Donation_Energy_ev-1.05
PM7_Electrophilicity_ev2.5465029761904763
OPENEYE_Name2-[(4-methoxyphenyl)sulfonyl-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid
SMILESc1cc(c(c(c1)C)N(Cc2ccc(cc2)OCCN3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO
Canonical_SMILESCOc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCCN1CCCCC1
InChI1/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)/f/h30H
InChI_3D1S/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)
AuxInfo1/1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.5957,5.6354,0;6.7311,5.1329,0;7.5986,6.6354,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;5.2066,11.0285,0;3.4716,11.0285,0;5.2066,10.0233,0;3.4716,10.0233,0;5.8606,5.6355,0;2.6071,6.5156,0;6.7281,7.138,0;5.8547,6.6406,0;4.3391,11.526,0;.866,5.5104,0;4.3391,9.5156,0;4.9961,5.1329,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7311,8.138,0;3.4731,13.026,0;3.4731,7.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.999,4.1329,0;4.3391,7.5156,0;4.1286,5.6304,0;5.3391,8.5156,0;3.3391,8.5156,0;4.1345,3.6304,0;4.3391,12.526,0;0,5.0104,0;4.3391,8.5156,0;8.0287,5.3854,0;6.7319,4.6329,0;8.032,6.8848,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;5.6393,11.2791,0;3.039,11.2791,0;5.6404,9.7746,0;3.0379,9.7746,0;.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;6.2311,8.1395,0;7.2311,8.1365,0;6.7325,8.638,0;3.2231,12.593,0;3.7231,13.459,0;3.0401,13.276,0;3.2231,7.4486,0;3.7231,6.5826,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.4328,3.8842,0;4.1359,3.1304,0;
DuplicatesCHEMBL100081_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.sdf