CHEMBL100214_t0 (238) |
Formula | C24H31N3O3 |
MW | 409.53 |
InChIKey | RANIOIWBSOZYOW-JJFURXLTNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 63 |
Rotat_Bonds | 11 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.21 |
logP | 5.2676 |
PSA | 76.24 |
MR | 120.968 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -60.9575 |
PM7_Total_Energy_ev | -4809.749 |
PM7_Electronic_Energy_ev | -44728.54303 |
PM7_Dipole_Debye | 7.44205 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.55 |
PM7_LUMO_Energy_ev | -0.197 |
PM7_COSMO_Area_square_ang | 414.8 |
PM7_COSMO_Volue_cubic_ang | 532.77 |
PM7_Electron_Affinity_ev | 0.197 |
PM7_Ionization_Energy_ev | 7.55 |
PM7_Energy_Gap_ev | 7.353 |
PM7_Global_Hardness_ev | 3.6765 |
PM7_Global_Softness_ev | 0.27199782401740785 |
PM7_Chemical_Potential_ev | -3.8735 |
PM7_Electronigativity_ev | 3.8735 |
PM7_Back_Donation_Energy_ev | -0.919125 |
PM7_Electrophilicity_ev | 2.0405279817761457 |
OPENEYE_Name | ethyl 4-[[4-[(4-~{tert}-butylphenyl)methoxy]-2~{H}-indazol-3-yl]amino]butanoate |
SMILES | c1cc2c(c(c1)OCc3ccc(cc3)C(C)(C)C)c([nH]n2)NCCCC(=O)OCC |
Canonical_SMILES | CCOC(=O)CCCNc1[nH]nc2c1c(ccc2)OCc1ccc(cc1)C(C)(C)C |
InChI | 1/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27)/f/h25,27H |
InChI_3D | 1S/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27) |
AuxInfo | 1/1/N:15,16,17,18,23,1,21,6,7,20,2,3,4,5,22,19,9,10,11,12,14,8,13,24,27,25,26,28,30,29/E:(2,3,4)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6s8;d7s8;d8;;;;;;s9;s14;s20;s21;s15;s10s16s17s18;d11;s13s25;s13s22;d14;s12s19;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:0,1.0058,0;-.8628,-3.497,0;-1.7295,-1.9939,0;-1.7337,-3.9991,0;-2.6003,-2.496,0;.868,1.5137,0;;1.736,-.0013,0;-.8652,-2.4969,0;-2.6068,-3.5011,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;6.9153,-2.0955,0;9.5408,-1.7683,0;-3.6233,-5.2416,0;-4.6224,-3.509,0;-4.9891,-4.8748,0;.0011,-1.9974,0;5.9372,-1.8875,0;4.959,-1.6796,0;3.9809,-1.4716,0;8.5626,-1.5604,0;-4.1228,-4.3753,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;7.2243,-3.0466,0;.8674,-1.4979,0;7.5845,-1.3524,0;-.4337,1.2545,0;-.4296,-3.7466,0;-1.7285,-1.4939,0;-1.7325,-4.4991,0;-3.0324,-2.2445,0;.868,2.0137,0;-.4327,-.2506,0;9.6447,-1.2792,0;10.0298,-1.8723,0;9.4368,-2.2574,0;-3.1902,-4.9918,0;-4.0565,-5.4913,0;-3.3736,-5.6747,0;-5.0555,-3.7587,0;-4.1892,-3.2592,0;-4.8721,-3.0758,0;-4.7394,-5.308,0;-5.2389,-4.4416,0;-5.4223,-5.1246,0;-.2486,-1.5643,0;.2509,-2.4306,0;5.8332,-2.3766,0;6.0412,-1.3985,0;4.8551,-2.1687,0;5.063,-1.1905,0;3.8769,-1.9607,0;4.0849,-.9826,0;8.4586,-2.0494,0;8.6666,-1.0713,0;3.7858,.5022,0;2.6682,-1.6352,0; |
Duplicates | CHEMBL100214_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t0.sdf |