| ChEBI15766_s0_p0_t1 (5153) |
| Formula | C19H23N6O4 |
| MW | 399.43 |
| InChIKey | RKDYKIHMFYAPMZ-TVJLCUEKNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 53 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.05 |
| logP | 3.9874 |
| PSA | 168.09 |
| MR | 111.384 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 112.41819 |
| PM7_Total_Energy_ev | -4933.6693 |
| PM7_Electronic_Energy_ev | -38561.31373 |
| PM7_Dipole_Debye | 34.20084 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.439 |
| PM7_LUMO_Energy_ev | -4.231 |
| PM7_COSMO_Area_square_ang | 428.57 |
| PM7_COSMO_Volue_cubic_ang | 469.15 |
| PM7_Electron_Affinity_ev | 4.231 |
| PM7_Ionization_Energy_ev | 11.439 |
| PM7_Energy_Gap_ev | 7.208 |
| PM7_Global_Hardness_ev | 3.604 |
| PM7_Global_Softness_ev | 0.27746947835738067 |
| PM7_Chemical_Potential_ev | -7.835 |
| PM7_Electronigativity_ev | 7.835 |
| PM7_Back_Donation_Energy_ev | -0.901 |
| PM7_Electrophilicity_ev | 8.51654064927858 |
| OPENEYE_Name | [amino-[[(4~{R})-4-benzamido-5-(4-nitroanilino)-5-oxo-pentyl]amino]methylene]ammonium |
| SMILES | c1ccc(cc1)C(=O)NC(C(=O)Nc2ccc(cc2)N(=O)=O)CCCNC(=[NH2+])N |
| Canonical_SMILES | O=C([C@H](NC(=O)c1ccccc1)CCCNC(=[NH2])N)Nc1ccc(cc1)N(=O)=O |
| InChI | 1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/fC19H23N6O4/h22-24H,20-21H2/q+1 |
| InChI_3D | 1S/C19H23N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16,22H,4,7,12,20-21H2,(H,23,27)(H,24,26)/t16-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,16,4,5,17,6,7,8,9,18,10,11,12,19,13,14,15,20,25,23,21,22,24,26,27,28,29/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/F:m/E:m/CRV:25.5/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;s16;s16;s14s17;s15;s11s14;s13s19;s15s18;s12;d15;d13;d14;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s23;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8635,6.2439,0;-3.8635,4.5089,0;-4.8687,6.2439,0;-4.8687,4.5089,0;0,2.0104,0;-3.366,5.3764,0;-5.3764,5.3764,0;0,3.0104,0;-1.866,4.5104,0;1,8.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;1.866,7.5104,0;-2.366,5.3764,0;-.866,3.5104,0;.134,7.5104,0;-6.3764,5.3764,0;1,9.0104,0;.866,3.5104,0;-2.366,3.6444,0;-6.8764,6.2425,0;-6.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6129,6.6766,0;-3.6129,4.0763,0;-5.1174,6.6777,0;-5.1174,4.0752,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;-.366,6.5104,0;.634,6.5104,0;-.866,5.0104,0;2.299,7.7604,0;1.866,7.0104,0;-2.116,5.8094,0;-1.299,3.2604,0;-.299,7.7604,0;.567,9.2604,0;1.433,9.2604,0; |
| Duplicates | ChEBI15766_s0_p0_t1;ChEBI15766_s0_p7_t0;ChEBI15766_s0_p7_t1;ChEBI57505_t0;ChEBI57505_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t1.sdf |