CHEMBL100260_p0 (283) |
Formula | C21H28N4O5 |
MW | 416.48 |
InChIKey | NZJHHHNUIXFGOJ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 60 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.61 |
logP | 1.3703 |
PSA | 86.13 |
MR | 115.722 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -110.70222 |
PM7_Total_Energy_ev | -5176.30608 |
PM7_Electronic_Energy_ev | -46475.21783 |
PM7_Dipole_Debye | 6.48759 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.779 |
PM7_LUMO_Energy_ev | -0.444 |
PM7_COSMO_Area_square_ang | 399.96 |
PM7_COSMO_Volue_cubic_ang | 500.2 |
PM7_Electron_Affinity_ev | 0.444 |
PM7_Ionization_Energy_ev | 8.779 |
PM7_Energy_Gap_ev | 8.335 |
PM7_Global_Hardness_ev | 4.1675 |
PM7_Global_Softness_ev | 0.23995200959808038 |
PM7_Chemical_Potential_ev | -4.6115 |
PM7_Electronigativity_ev | 4.6115 |
PM7_Back_Donation_Energy_ev | -1.041875 |
PM7_Electrophilicity_ev | 2.5514015896820634 |
OPENEYE_Name | 5-[3-[2-(2-methoxyphenoxy)ethyl-methyl-amino]propanoyl]-8-methyl-3,4-dihydro-2~{H}-pyridazino[4,5-b][1,4]oxazepin-9-one |
SMILES | c1ccc(c(c1)OC)OCCN(C)CCC(=O)N2c3cnn(c(=O)c3OCCC2)C |
Canonical_SMILES | COc1ccccc1OCCN(CCC(=O)N1CCCOc2c1cnn(c2=O)C)C |
InChI | 1/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3 |
InChI_3D | 1S/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3 |
AuxInfo | 1/0/N:16,15,17,1,2,12,3,4,18,13,19,20,14,21,7,8,5,6,11,9,10,22,25,24,23,27,26,29,30,28/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;s12;s12;;;;s11;s18;;s20;d7;s8s11s13;s10s15s22;s16s19s20;d10;d11;s9s14;s5s17;s6s21;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-5.6195,-5.326,0;-4.6643,-5.622,0;-5.8464,-4.352,0;-3.9285,-4.9372,0;-5.1106,-3.6672,0;-4.1479,-3.9563,0;3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.0895,1.006,0;1.6481,-2.1108,0;;.436,-.9143,0;.4384,.9159,0;4.8276,.9945,0;-.3238,-5.1293,0;-4.6075,-2.0098,0;.9162,-2.7921,0;.1842,-3.4734,0;-1.5038,-3.8615,0;-2.4599,-3.5682,0;3.9567,-.5076,0;1.4241,-1.1362,0;3.9596,.4979,0;-.5478,-4.1547,0;3.091,2.006,0;2.6042,-2.404,0;1.429,1.1418,0;-5.3375,-2.6933,0;-3.4159,-3.275,0;-5.9855,-5.6667,0;-4.553,-6.1095,0;-6.3246,-4.2061,0;-3.4509,-5.0852,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;5.0759,.5605,0;4.5793,1.4285,0;5.2616,1.2428,0;-.8111,-5.2413,0;.1635,-5.0173,0;-.2117,-5.6166,0;-4.2658,-2.3748,0;-4.9493,-1.6448,0;-4.2425,-1.6681,0;.5755,-2.4261,0;1.2568,-3.1581,0;-.1565,-3.1074,0;.5248,-3.8394,0;-1.6505,-4.3395,0;-1.3572,-3.3835,0;-2.3132,-3.0902,0;-2.6065,-4.0462,0; |
Duplicates | CHEMBL100260_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.sdf |