| ChEBI192682_p0_t0 (106252) |
| Formula | C25H25N3O3 |
| MW | 415.49 |
| InChIKey | TXNJQKDZOVFCAQ-HXTKINSTNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 61 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.02 |
| logP | 3.9982 |
| PSA | 84.7 |
| MR | 131.609 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.26096 |
| PM7_Total_Energy_ev | -4851.92191 |
| PM7_Electronic_Energy_ev | -46902.81456 |
| PM7_Dipole_Debye | 3.67334 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.846 |
| PM7_LUMO_Energy_ev | -0.77 |
| PM7_COSMO_Area_square_ang | 378.14 |
| PM7_COSMO_Volue_cubic_ang | 493.1 |
| PM7_Electron_Affinity_ev | 0.77 |
| PM7_Ionization_Energy_ev | 8.846 |
| PM7_Energy_Gap_ev | 8.076 |
| PM7_Global_Hardness_ev | 4.038 |
| PM7_Global_Softness_ev | 0.24764735017335315 |
| PM7_Chemical_Potential_ev | -4.808 |
| PM7_Electronigativity_ev | 4.808 |
| PM7_Back_Donation_Energy_ev | -1.0095 |
| PM7_Electrophilicity_ev | 2.8624150569588904 |
| OPENEYE_Name | (2~{S},10~{S},12~{R})-3-acetyl-10-(1,1-dimethylallyl)-21-oxo-1,3-diaza-14-azoniapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,13,15,17,19-heptaen-13-olate |
| SMILES | c1ccc2c(c1)C(=O)N3C(C(=[NH+]2)[O-])CC4(C3N(c5c4cccc5)C(=O)C)C(C=C)(C)C |
| Canonical_SMILES | C=CC([C@@]12C[C@H]3N([C@H]2N(c2c1cccc2)C(=O)C)C(=O)c1c([NH]=C3O)cccc1)(C)C |
| InChI | 1/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/f/h26H |
| InChI_3D | 1S/C25H26N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23,26,30H,1,14H2,2-4H3/t20-,23-,25+/m1/s1 |
| AuxInfo | 1/1/N:15,22,23,24,16,1,2,4,3,5,6,8,7,18,17,9,10,12,11,19,14,13,20,25,21,28,26,27,31,29,30/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;;d15;;;s14s18;;s10s18s20;s17;;;s16s21s23s24;s11s17s20;s13s19s20;s12d14;s14;d13;d17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:;7.4178,-1.9031,0;7.4925,-.9059,0;-.5,-.866,0;1,0,0;6.5168,-2.337,0;6.6662,-.3426,0;0,-1.7321,0;1.5,-.866,0;5.6905,-1.7737,0;5.7653,-.7765,0;1,-1.7321,0;2.4888,-.717,0;2.3209,-2.9577,0;4.8182,-5.0247,0;4.7883,-4.0251,0;4.6029,.5742,0;4.0725,-2.7736,0;3.1472,-2.3944,0;4.1934,-1.1601,0;4.7191,-2.0108,0;5.3257,1.2653,0;6.1647,-4.3501,0;6.4897,-2.9738,0;5.639,-3.4994,0;4.84,-.3972,0;3.2219,-1.3972,0;1.3653,-2.6629,0;2.47,-3.9465,0;2.7836,.2386,0;3.643,.8547,0;-.25,.433,0;7.8309,-2.1848,0;7.943,-.689,0;-1,-.866,0;1.25,.433,0;6.4794,-2.8356,0;6.7036,.156,0;-.25,-2.1651,0;4.3929,-5.2875,0;5.2585,-5.2616,0;4.348,-3.7882,0;4.4856,-3.0552,0;3.8355,-3.2139,0;2.7141,-2.1444,0;3.9305,-.7347,0;5.6712,.9039,0;4.9802,1.6267,0;5.6871,1.6108,0;6.59,-4.0873,0;5.7393,-4.613,0;6.4275,-4.7755,0;6.2268,-2.5484,0;6.7525,-3.3991,0;6.915,-2.7109,0;1.0253,-3.0295,0; |
| Duplicates | ChEBI192682_p0_t0;ChEBI192682_p0_t1;ChEBI192682_p7_t1;ChEBI192995_p0_t0;ChEBI192995_p0_t1;ChEBI192995_p7_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192682_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192682_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192682_p0_t0.sdf |