CHEMBL100316 (337) |
Formula | C24H33NO4S |
MW | 431.59 |
InChIKey | ZIHDCWGBLPZTRG-LNNLXFCONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 30 |
Number_Rings | 2 |
Number_Bonds | 64 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.75 |
logP | 5.8674 |
PSA | 88.69 |
MR | 122.735 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -164.08073 |
PM7_Total_Energy_ev | -4938.31602 |
PM7_Electronic_Energy_ev | -45703.71011 |
PM7_Dipole_Debye | 5.5462 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.243 |
PM7_LUMO_Energy_ev | -1.299 |
PM7_COSMO_Area_square_ang | 431.9 |
PM7_COSMO_Volue_cubic_ang | 567.08 |
PM7_Electron_Affinity_ev | 1.299 |
PM7_Ionization_Energy_ev | 9.243 |
PM7_Energy_Gap_ev | 7.944 |
PM7_Global_Hardness_ev | 3.972 |
PM7_Global_Softness_ev | 0.25176233635448136 |
PM7_Chemical_Potential_ev | -5.271 |
PM7_Electronigativity_ev | 5.271 |
PM7_Back_Donation_Energy_ev | -0.993 |
PM7_Electrophilicity_ev | 3.497412009063444 |
OPENEYE_Name | (2~{R})-~{N}-[(1~{S})-1-formyl-3-methyl-butyl]-4-methyl-2-[2-(2-naphthylsulfonyl)ethyl]pentanamide |
SMILES | c1ccc2cc(ccc2c1)S(=O)(=O)CCC(C(=O)NC(C=O)CC(C)C)CC(C)C |
Canonical_SMILES | O=C[C@@H](NC(=O)[C@H](CC(C)C)CCS(=O)(=O)c1ccc2c(c1)cccc2)CC(C)C |
InChI | 1/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/f/h25H |
InChI_3D | 1S/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/t21-,22-/m0/s1 |
AuxInfo | 1/1/N:15,16,13,14,1,2,3,4,5,6,17,20,19,18,7,11,24,23,8,9,22,21,10,12,25,26,27,28,29,30/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;;;;s17;s11s18;s12s17s19;s13s14s18;s15s16s19;s12s21;d11;d12;;;s10s20d28d29;s1;s2;s3;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.3037,.9111,0;7.4373,2.1429,0;6.2062,-1.4555,0;4.8401,-1.0898,0;8.1686,4.8752,0;9.5347,4.5095,0;6.0712,2.5086,0;6.5719,-.0893,0;7.803,3.5091,0;5.2053,2.0084,0;7.4378,.4109,0;6.9371,3.0088,0;5.706,-.5896,0;8.6688,4.0093,0;6.9375,1.2768,0;9.1698,.4114,0;8.4373,2.1432,0;3.8392,2.374,0;4.8396,.6422,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;8.3035,1.4111,0;6.6392,-1.2053,0;5.7733,-1.7056,0;6.4563,-1.8884,0;4.59,-.6569,0;5.0902,-1.5228,0;4.4071,-1.3399,0;7.7357,4.6251,0;8.6016,5.1253,0;7.9185,5.3081,0;9.2846,4.9425,0;9.7849,4.0766,0;9.9677,4.7597,0;5.8211,2.9415,0;6.3213,2.0757,0;6.822,-.5223,0;6.3218,.3436,0;7.5528,3.942,0;8.0531,3.0761,0;5.4554,1.5754,0;4.9552,2.4413,0;7.6879,-.0221,0;6.6869,3.4418,0;5.4559,-.1566,0;8.919,3.5764,0;6.4375,1.2766,0; |
Duplicates | CHEMBL100316;CHEMBL316721 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.sdf |