CHEMBL100471 (489) |
Formula | C24H28N6O8S2 |
MW | 592.64 |
InChIKey | WACWDYXJSPCLCA-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 68 |
Number_Heavy_Atoms | 40 |
Number_Rings | 4 |
Number_Bonds | 71 |
Rotat_Bonds | 19 |
Unbranched_Chain | 8 |
Chiral_Centers | 2 |
ONatoms | 14 |
HB_Donor | 4 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 10 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 14 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | -2.36 |
logP | -0.348 |
PSA | 241.1 |
MR | 152.819 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -137.24883 |
PM7_Total_Energy_ev | -7153.82765 |
PM7_Electronic_Energy_ev | -73638.09138 |
PM7_Dipole_Debye | 9.04588 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.508 |
PM7_LUMO_Energy_ev | -1.259 |
PM7_COSMO_Area_square_ang | 480.35 |
PM7_COSMO_Volue_cubic_ang | 657.48 |
PM7_Electron_Affinity_ev | 1.259 |
PM7_Ionization_Energy_ev | 8.508 |
PM7_Energy_Gap_ev | 7.249 |
PM7_Global_Hardness_ev | 3.6245 |
PM7_Global_Softness_ev | 0.2759001241550559 |
PM7_Chemical_Potential_ev | -4.8835 |
PM7_Electronigativity_ev | 4.8835 |
PM7_Back_Donation_Energy_ev | -0.906125 |
PM7_Electrophilicity_ev | 3.28991202234791 |
OPENEYE_Name | (4~{S})-~{N}-hydroxy-~{N}-[2-[2-[2-[hydroxy-[(4~{S})-2-(3-hydroxy-2-pyridyl)-4,5-dihydrothiazole-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(3-hydroxy-2-pyridyl)-4,5-dihydrothiazole-4-carboxamide |
SMILES | c1cc(c(nc1)C2=NC(CS2)C(=O)N(CCOCCOCCN(C(=O)C3CSC(=N3)c4c(cccn4)O)O)O)O |
Canonical_SMILES | O=C([C@H]1CSC(=N1)c1ncccc1O)N(CCOCCOCCN(C(=O)[C@H]1CSC(=N1)c1ncccc1O)O)O |
InChI | 1/C24H28N6O8S2/c31-17-3-1-5-25-19(17)21-27-15(13-39-21)23(33)29(35)7-9-37-11-12-38-10-8-30(36)24(34)16-14-40-22(28-16)20-18(32)4-2-6-26-20/h1-6,15-16,31-32,35-36H,7-14H2 |
InChI_3D | 1S/C24H28N6O8S2/c31-17-3-1-5-25-19(17)21-27-15(13-39-21)23(33)29(35)7-9-37-11-12-38-10-8-30(36)24(34)16-14-40-22(28-16)20-18(32)4-2-6-26-20/h1-6,15-16,31-32,35-36H,7-14H2/t15-,16-/m1/s1 |
AuxInfo | 1/0/N:1,2,3,4,5,6,19,20,21,22,23,24,15,16,17,18,7,8,9,10,11,12,13,14,25,26,27,28,29,30,33,34,31,32,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;s9;s10;;;;;s13s15;s14s16;;;s19;s20;;s23;d5s9;d6s10;d11s17;d12s18;s13s19;s14s20;d13;d14;s7;s8;s29;s30;s21s23;s22s24;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s34;s35;s36;/rC:-.8675,.4975,0;16.0417,7.4008,0;;15.1742,7.8983,0;-.8675,1.5027,0;16.0417,6.3956,0;.8675,.4975,0;14.3067,7.4008,0;.8675,1.5027,0;14.3067,6.3956,0;1.735,2.0001,0;13.4392,5.8981,0;2.5168,4.1543,0;12.6574,3.744,0;3.3197,2.3343,0;11.8545,5.564,0;2.8234,3.2025,0;12.3508,4.6958,0;4.1654,4.6854,0;11.0088,3.2129,0;5.1431,4.4751,0;10.0312,3.4232,0;7.0983,4.0543,0;8.0759,3.844,0;0,2.0104,0;15.1742,5.8879,0;1.8436,2.9959,0;13.3306,4.9024,0;3.1878,4.8958,0;11.9864,3.0025,0;1.5392,4.3647,0;13.635,3.5336,0;1.7328,-.0038,0;13.4414,7.902,0;2.8812,5.8476,0;12.293,2.0507,0;6.1207,4.2647,0;9.0535,3.6336,0;2.6518,1.5898,0;12.5224,6.3085,0;-1.3001,.2469,0;16.4744,7.6514,0;0,-.5,0;15.1742,8.3983,0;-1.3012,1.7514,0;16.4755,6.1469,0;3.7249,2.6273,0;3.6542,1.9627,0;11.4493,5.271,0;11.52,5.9356,0;3.2809,3.4043,0;11.8933,4.494,0;4.2706,5.1742,0;4.0602,4.1966,0;10.9036,2.7241,0;11.114,3.7017,0;5.0379,3.9862,0;5.2482,4.9639,0;10.1363,3.912,0;9.926,2.9344,0;7.2035,4.5431,0;6.9931,3.5655,0;7.9707,3.3551,0;8.1811,4.3328,0;2.1662,.2456,0;13.008,7.6527,0;3.2167,6.2183,0;11.9575,1.6799,0; |
Duplicates | CHEMBL100471 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100471.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100471.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100471.sdf |