| DB00243_s0_p0 (190) |
| Formula | C24H33N3O4 |
| MW | 427.54 |
| InChIKey | XKLMZUWKNUAPSZ-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.03 |
| logP | 2.2568 |
| PSA | 74.27 |
| MR | 129.511 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -99.59144 |
| PM7_Total_Energy_ev | -5131.75306 |
| PM7_Electronic_Energy_ev | -46615.41128 |
| PM7_Dipole_Debye | 3.07286 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.586 |
| PM7_LUMO_Energy_ev | 0.081 |
| PM7_COSMO_Area_square_ang | 453.29 |
| PM7_COSMO_Volue_cubic_ang | 547.21 |
| PM7_Electron_Affinity_ev | -0.081 |
| PM7_Ionization_Energy_ev | 8.586 |
| PM7_Energy_Gap_ev | 8.667 |
| PM7_Global_Hardness_ev | 4.3335 |
| PM7_Global_Softness_ev | 0.23076035537094727 |
| PM7_Chemical_Potential_ev | -4.2525 |
| PM7_Electronigativity_ev | 4.2525 |
| PM7_Back_Donation_Energy_ev | -1.083375 |
| PM7_Electrophilicity_ev | 2.0865070093457945 |
| OPENEYE_Name | ~{N}-(2,6-dimethylphenyl)-2-[4-[(2~{S})-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide |
| SMILES | c1ccc(c(c1)OC)OCC(CN2CCN(CC2)CC(=O)Nc3c(cccc3C)C)O |
| Canonical_SMILES | COc1ccccc1OC[C@H](CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O |
| InChI | 1/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/f/h25H |
| InChI_3D | 1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m0/s1 |
| AuxInfo | 1/1/N:18,19,20,1,2,3,4,5,6,7,16,17,14,15,22,21,23,8,9,24,11,12,13,10,27,26,25,29,28,30,31/E:(1,2)(7,8)(11,12)(13,14)(18,19)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;s4;d5;d8s9;d6;d7s11;;;;s14;s15;s8;s9;;s13;;;s22s23;s14s15s21;s16s17s22;s10s13;d13;s24;s11s20;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s29;/rC:3.4745,7.0178,0;3.4774,6.0178,0;1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;2.6099,7.5203,0;2.6069,5.5152,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;1.7394,7.0177,0;1.7334,6.0126,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6522,-3.6348,0;3.4684,-4.0079,0;.0073,7.0228,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;-.1326,3.5126,0;.8748,7.5203,0;.8674,5.5126,0;3.9075,7.2678,0;3.9108,5.7684,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;2.6106,8.0203,0;2.6083,5.0152,0;-.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;-.9009,-4.0685,0;-1.0859,-3.3861,0;-.4035,-3.201,0;3.2197,-3.5741,0;3.7171,-4.4416,0;3.9022,-3.7591,0;.256,6.5891,0;-.2414,7.4566,0;-.4264,6.7741,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;2.1664,-2.7476,0;-.3826,3.0796,0; |
| Duplicates | DB00243_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p0.sdf |