| DB06936_s0_p7 (6265) |
| Formula | C19H29N4O2 |
| MW | 345.46 |
| InChIKey | AEKJCSNKYXWOAQ-JVSUPQJHNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.35 |
| logP | 3.3571 |
| PSA | 101.45 |
| MR | 104.41 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 57.18393 |
| PM7_Total_Energy_ev | -4055.7929 |
| PM7_Electronic_Energy_ev | -33202.08416 |
| PM7_Dipole_Debye | 21.66721 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.471 |
| PM7_LUMO_Energy_ev | -4.57 |
| PM7_COSMO_Area_square_ang | 396.09 |
| PM7_COSMO_Volue_cubic_ang | 442.47 |
| PM7_Electron_Affinity_ev | 4.57 |
| PM7_Ionization_Energy_ev | 11.471 |
| PM7_Energy_Gap_ev | 6.901 |
| PM7_Global_Hardness_ev | 3.4505 |
| PM7_Global_Softness_ev | 0.2898130705694827 |
| PM7_Chemical_Potential_ev | -8.0205 |
| PM7_Electronigativity_ev | 8.0205 |
| PM7_Back_Donation_Energy_ev | -0.862625 |
| PM7_Electrophilicity_ev | 9.321608498768294 |
| OPENEYE_Name | [amino-[4-[[[(2~{S})-1-(4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium |
| SMILES | c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)CCC(C)C |
| Canonical_SMILES | CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)C |
| InChI | 1/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/p+1/fC19H29N4O2/h22H,20-21H2/q+1 |
| InChI_3D | 1S/C19H29N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12,20-21H2,1-2H3,(H,22,25)/t16-/m0/s1 |
| AuxInfo | 1/1/N:14,15,10,11,18,3,4,1,2,17,12,16,19,6,5,13,9,7,8,20,22,23,21,25,24/E:(1,2)(6,7)(8,9)(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;s9;s17;s14s15s18;d7;s9s12s13;s7;s8s16;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s20;/rC:3.8157,-1.6609,0;5.3192,-.795,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;-2.1022,4.7886,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;3.7466,1.1992,0;2.88,.7001,0;-.1193,4.2247,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;-2.3516,4.3552,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;4.3139,-3.3905,0; |
| Duplicates | DB06936_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p7.sdf |