| ChEBI181426_m2_p0 (96976) |
| Formula | C23H28N2O4 |
| MW | 396.49 |
| InChIKey | DCFIJZOUZZCQOO-PWIKPTQSNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 59 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.59 |
| logP | 4.1011 |
| PSA | 78.87 |
| MR | 112.103 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -131.13254 |
| PM7_Total_Energy_ev | -4756.79352 |
| PM7_Electronic_Energy_ev | -42036.53926 |
| PM7_Dipole_Debye | 2.57847 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.655 |
| PM7_LUMO_Energy_ev | -0.488 |
| PM7_COSMO_Area_square_ang | 409.85 |
| PM7_COSMO_Volue_cubic_ang | 502.89 |
| PM7_Electron_Affinity_ev | 0.488 |
| PM7_Ionization_Energy_ev | 8.655 |
| PM7_Energy_Gap_ev | 8.167 |
| PM7_Global_Hardness_ev | 4.0835 |
| PM7_Global_Softness_ev | 0.24488796375658137 |
| PM7_Chemical_Potential_ev | -4.5715 |
| PM7_Electronigativity_ev | 4.5715 |
| PM7_Back_Donation_Energy_ev | -1.020875 |
| PM7_Electrophilicity_ev | 2.5589092996204235 |
| OPENEYE_Name | (2~{S})-6-(dimethylamino)-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoic acid |
| SMILES | c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)O)CCCCN(C)C |
| Canonical_SMILES | CN(CCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C |
| InChI | 1/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/f/h24,26H |
| InChI_3D | 1S/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/t21-/m0/s1 |
| AuxInfo | 1/1/N:16,17,1,2,3,4,19,20,5,6,7,8,21,22,18,9,10,11,12,15,23,13,14,24,25,26,28,27,29/E:(1,2)(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)(26,27)/F:16,17,1,2,3,4,19,20,5,6,7,8,21,22,18,9,10,11,12,15,23,13,14,24,25,28,26,27,29/E:(1,2)(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11s12;;;s15;;s19;s19;s20;s13s21;s14s23;s16s17s22;d13;d14;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;1.3763,6.2025,0;1.4326,3.5573,0;2.4666,1.122,0;-4.431,6.116,0;-3.899,7.7643,0;1.796,1.8638,0;-.8342,5.8651,0;-1.7859,6.1722,0;.1175,5.558,0;-2.7375,6.4794,0;1.0691,5.2508,0;.762,4.2991,0;-3.6892,6.7865,0;.7057,6.9443,0;2.4103,3.7672,0;2.354,6.4123,0;1.1254,2.6057,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;-4.0957,5.745,0;-4.7663,6.4869,0;-4.8019,5.7807,0;-4.3879,7.6594,0;-3.4102,7.8692,0;-4.0039,8.2531,0;2.1669,2.1991,0;1.4251,1.5285,0;-.9878,5.3893,0;-.6806,6.3409,0;-1.9394,5.6964,0;-1.6323,6.6481,0;-.0361,5.0821,0;.271,6.0338,0;-2.8911,6.0036,0;-2.584,6.9552,0;1.545,5.0972,0;.2731,4.1942,0;2.5076,6.8881,0; |
| Duplicates | ChEBI181426_m2_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p0.sdf |