| DB01218_s0_p0 (1427) |
| Formula | C26H30Cl2F3NO |
| MW | 500.43 |
| InChIKey | FOHHNHSLJDZUGQ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 65 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 8.77 |
| logP | 8.6443 |
| PSA | 23.47 |
| MR | 133.57 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -194.23644 |
| PM7_Total_Energy_ev | -6011.83812 |
| PM7_Electronic_Energy_ev | -51665.93507 |
| PM7_Dipole_Debye | 4.43461 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.968 |
| PM7_LUMO_Energy_ev | -1.74 |
| PM7_COSMO_Area_square_ang | 505.44 |
| PM7_COSMO_Volue_cubic_ang | 585.74 |
| PM7_Electron_Affinity_ev | 1.74 |
| PM7_Ionization_Energy_ev | 8.968 |
| PM7_Energy_Gap_ev | 7.228 |
| PM7_Global_Hardness_ev | 3.614 |
| PM7_Global_Softness_ev | 0.27670171555063644 |
| PM7_Chemical_Potential_ev | -5.354 |
| PM7_Electronigativity_ev | 5.354 |
| PM7_Back_Donation_Energy_ev | -0.9035 |
| PM7_Electrophilicity_ev | 3.9658710570005535 |
| OPENEYE_Name | (1~{S})-3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol |
| SMILES | c1cc(cc2c1c(cc3c2cc(cc3Cl)Cl)C(CCN(CCCC)CCCC)O)C(F)(F)F |
| Canonical_SMILES | CCCCN(CC[C@@H](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC |
| InChI | 1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 |
| InChI_3D | 1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m0/s1 |
| AuxInfo | 1/0/N:15,16,17,18,19,20,2,1,21,22,23,24,3,5,6,4,11,13,7,8,10,9,12,14,25,26,32,33,29,30,31,27,28/E:(1,2)(3,4)(5,6)(10,11)(29,30,31)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3s7;d4;s5d8s9;s2d3;s4d7;d5s6;d6s9;;;s15;s16;s17;s18;;s19;s20;s21;s12s21;s11;s22s23s24;s25;s26;s26;s26;s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:.5098,.866,0;;1.5058,-.8814,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.4981,-.8737,0;2.0203,1.7335,0;4.5328,-.9029,0;4.5383,.8534,0;2.0426,8.6617,0;-3.9685,5.2169,0;1.5398,7.7973,0;-2.9685,5.2137,0;1.037,6.9328,0;-1.9685,5.2105,0;1.0259,3.4688,0;.5342,6.0684,0;-.9685,5.2072,0;.5287,4.3364,0;1.5231,2.6011,0;-.0076,-1.7364,0;.0315,5.204,0;2.3907,3.0983,0;.8552,-2.2421,0;-.8703,-1.2308,0;-.5132,-2.5992,0;5.0292,-1.771,0;5.0394,1.7188,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;3.2806,2.1646,0;3.2694,-1.3293,0;5.5414,-.0294,0;2.4748,8.4103,0;1.6104,8.9131,0;2.294,9.0939,0;-3.9669,5.7169,0;-3.9701,4.7169,0;-4.4685,5.2185,0;1.1076,8.0486,0;1.972,7.5459,0;-2.9701,4.7137,0;-2.9669,5.7137,0;.6048,7.1842,0;1.4692,6.6815,0;-1.9701,4.7105,0;-1.9669,5.7105,0;.5921,3.2202,0;1.4597,3.7174,0;.102,6.3198,0;.9664,5.817,0;-.9701,4.7072,0;-.9669,5.7072,0;.9625,4.585,0;.0949,4.0878,0;1.0893,2.3525,0;2.3923,3.5983,0; |
| Duplicates | DB01218_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p0.sdf |