| ChEBI188878_p0_t1 (103157) |
| Formula | C26H28N3O6 |
| MW | 478.52 |
| InChIKey | CESRMYWARYDYEF-XNRFCKHUNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 66 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 9 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.29 |
| logP | 5.1312 |
| PSA | 98.26 |
| MR | 140.809 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 67.86771 |
| PM7_Total_Energy_ev | -5891.03652 |
| PM7_Electronic_Energy_ev | -51267.59092 |
| PM7_Dipole_Debye | 16.03342 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.9 |
| PM7_LUMO_Energy_ev | -3.869 |
| PM7_COSMO_Area_square_ang | 489.51 |
| PM7_COSMO_Volue_cubic_ang | 565.18 |
| PM7_Electron_Affinity_ev | 3.869 |
| PM7_Ionization_Energy_ev | 11.9 |
| PM7_Energy_Gap_ev | 8.031 |
| PM7_Global_Hardness_ev | 4.0155 |
| PM7_Global_Softness_ev | 0.24903498941601296 |
| PM7_Chemical_Potential_ev | -7.8845 |
| PM7_Electronigativity_ev | 7.8845 |
| PM7_Back_Donation_Energy_ev | -1.003875 |
| PM7_Electrophilicity_ev | 7.740672425600797 |
| OPENEYE_Name | (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperazin-4-ium-1-carboxylate |
| SMILES | c1cc(ccc1C(c2ccc(cc2)OC)[NH+]3CCN(CC3)C(=O)Oc4ccc(cc4)N(=O)=O)OC |
| Canonical_SMILES | COc1ccc(cc1)C(c1ccc(cc1)OC)[NH+]1CCN(CC1)C(=O)Oc1ccc(cc1)N(=O)=O |
| InChI | 1/C26H27N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3/p+1/fC26H28N3O6/h27H/q+1 |
| InChI_3D | 1S/C26H27N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3/p+1 |
| AuxInfo | 1/1/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,22,23,20,21,13,14,15,17,18,16,26,19,29,27,28,30,31,32,34,35,33/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(31,32)(33,34)/F:m/E:m/CRV:29.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s11d12;s7d8;s9d10;;;;s20;s21;;;s13s14;s19s20s21;s15;s22s23s26;d19;d28;d28;s16s19;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;/rC:-1.0446,5.1288,0;-2.3715,4.011,0;.8999,4.9625,0;2.0177,3.6355,0;.8659,-4.5105,0;2.6009,-4.5105,0;-1.6922,5.8976,0;-3.0191,4.7798,0;1.6687,5.6101,0;2.7865,4.2831,0;.8659,-3.5053,0;2.6009,-3.5053,0;-1.3875,4.1894,0;1.0784,3.9785,0;1.7334,-5.008,0;1.7334,-2.9976,0;-2.6827,5.727,0;2.6159,5.2737,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.9868,7.4321,0;3.2052,6.9024,0;-.2601,2.851,0;.8674,-.4976,0;1.7334,-6.008,0;.8674,1.5126,0;.0014,-1.9976,0;2.5994,-6.508,0;.8674,-6.508,0;1.7334,-1.9976,0;-3.327,6.4918,0;3.3807,5.918,0;-.5522,5.2159,0;-2.5409,3.5406,0;.4295,5.1319,0;2.1048,3.1432,0;.4333,-4.7611,0;3.0336,-4.7611,0;-1.5207,6.3673,0;-3.5111,4.6906,0;1.5795,6.102,0;3.2562,4.1116,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.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;-3.457,7.6022,0;-2.5166,7.262,0;-2.8167,7.9023,0;2.7129,6.8147,0;3.6974,6.9902,0;3.1174,7.3947,0;-.6425,2.5289,0;1.1895,1.895,0; |
| Duplicates | ChEBI188878_p0_t1;ChEBI188878_p7_t0;ChEBI188878_p7_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t1.sdf |