CHEMBL101045_s0_p0 (1107) |
Formula | C22H30N2O6 |
MW | 418.49 |
InChIKey | CAZXYSDJORQGKT-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 62 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.37 |
logP | 1.9828 |
PSA | 83.86 |
MR | 120.99 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -161.83169 |
PM7_Total_Energy_ev | -5248.78642 |
PM7_Electronic_Energy_ev | -44282.66319 |
PM7_Dipole_Debye | 5.82278 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.978 |
PM7_LUMO_Energy_ev | 0.08 |
PM7_COSMO_Area_square_ang | 447.11 |
PM7_COSMO_Volue_cubic_ang | 507.76 |
PM7_Electron_Affinity_ev | -0.08 |
PM7_Ionization_Energy_ev | 7.978 |
PM7_Energy_Gap_ev | 8.058 |
PM7_Global_Hardness_ev | 4.029 |
PM7_Global_Softness_ev | 0.2482005460412013 |
PM7_Chemical_Potential_ev | -3.949 |
PM7_Electronigativity_ev | 3.949 |
PM7_Back_Donation_Energy_ev | -1.00725 |
PM7_Electrophilicity_ev | 1.9352942417473318 |
OPENEYE_Name | 2-[4-[(2~{S})-2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]piperazin-1-yl]phenol |
SMILES | c1ccc(c(c1)N2CCN(CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)O |
Canonical_SMILES | COc1cc(OC[C@H](CN2CCN(CC2)c2ccccc2O)O)cc(c1OC)OC |
InChI | 1/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3 |
InChI_3D | 1S/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/t16-/m0/s1 |
AuxInfo | 1/0/N:17,18,19,1,2,3,4,15,16,13,14,5,6,20,21,22,9,7,8,10,11,12,24,23,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(12,13)(20,21)(27,28)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;s20s21;s7s13s14;s15s16s20;s8;s22;s10s17;s11s18;s12s19;s9s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.7334,6.0126,0;2.6011,7.5152,0;3.4686,6.0127,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7306,9.0127,0;5.2006,6.0076,0;4.3405,8.5178,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-.1326,3.5126,0;2.5981,8.5152,0;4.3331,5.5101,0;4.3405,7.5178,0;.8674,5.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4819,8.5789,0;1.9793,9.4464,0;1.2969,9.2614,0;4.9519,6.4413,0;5.4493,5.5738,0;5.6343,6.2563,0;3.8405,8.5178,0;4.8405,8.5178,0;4.3405,9.0178,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-1.3043,-1.7514,0;-.3826,3.0796,0; |
Duplicates | CHEMBL101045_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.sdf |