CHEMBL5199579_s0 (2542558) |
Formula | C23H35NO4 |
MW | 389.53 |
InChIKey | BNJVMTQCCFOORA-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 28 |
Number_Rings | 2 |
Number_Bonds | 64 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 3 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.24 |
logP | 5.087 |
PSA | 55.84 |
MR | 116.014 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -204.81079 |
PM7_Total_Energy_ev | -4666.65761 |
PM7_Electronic_Energy_ev | -43636.51049 |
PM7_Dipole_Debye | 3.23809 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.167 |
PM7_LUMO_Energy_ev | 0.153 |
PM7_COSMO_Area_square_ang | 419.87 |
PM7_COSMO_Volue_cubic_ang | 527.48 |
PM7_Electron_Affinity_ev | -0.153 |
PM7_Ionization_Energy_ev | 9.167 |
PM7_Energy_Gap_ev | 9.32 |
PM7_Global_Hardness_ev | 4.66 |
PM7_Global_Softness_ev | 0.2145922746781116 |
PM7_Chemical_Potential_ev | -4.507 |
PM7_Electronigativity_ev | 4.507 |
PM7_Back_Donation_Energy_ev | -1.165 |
PM7_Electrophilicity_ev | 2.17951169527897 |
OPENEYE_Name | ~{O}1-~{tert}-butyl ~{O}3-ethyl (2~{R},3~{S},4~{R})-2-butyl-4-phenyl-piperidine-1,3-dicarboxylate |
SMILES | c1ccc(cc1)C2CCN(C(C2C(=O)OCC)CCCC)C(=O)OC(C)(C)C |
Canonical_SMILES | CCCC[C@@H]1[C@@H](C(=O)OCC)[C@@H](CCN1C(=O)OC(C)(C)C)c1ccccc1 |
InChI | 1/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3 |
InChI_3D | 1S/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3/t18-,19+,20-/m0/s1 |
AuxInfo | 1/0/N:14,15,16,17,18,20,22,21,1,2,3,4,5,19,9,10,6,11,13,12,7,8,23,24,25,26,27,28/E:(3,4,5)(10,11)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s9;s7s11;s12;;;;;;s13;s14;s19s20;s15;s16s17s18;s8s10s13;d7;d8;s7s22;s8s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-1.1236,-1.3417,0;2.5912,.7997,0;0,3.0104,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;2.5096,5.9598,0;3.7464,2.8967,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;3.9191,1.9118,0;-.866,4.5104,0;0,2.0104,0;3.2333,.0331,0;.866,3.5104,0;2.9341,1.7391,0;-.866,3.5104,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0405,6.1327,0;2.9788,5.787,0;2.6825,6.429,0;4.2389,2.9831,0;3.2539,2.8104,0;3.6601,3.3892,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;1.0033,3.3177,0;1.9417,2.9719,0;2.6331,4.8486,0;1.6948,5.1943,0;1.349,4.256,0;2.2874,3.9103,0;4.0055,1.4193,0;4.4116,1.9981,0; |
Duplicates | CHEMBL5199579_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.sdf |