| DB06942_s0_p0 (6271) |
| Formula | C22H26N4O2 |
| MW | 378.47 |
| InChIKey | RNZKCCPFUWHBFY-SGMUJJOCNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.48 |
| logP | 3.3395 |
| PSA | 99.28 |
| MR | 113.514 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -29.08811 |
| PM7_Total_Energy_ev | -4388.82232 |
| PM7_Electronic_Energy_ev | -36095.4908 |
| PM7_Dipole_Debye | 8.11506 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.137 |
| PM7_LUMO_Energy_ev | -0.331 |
| PM7_COSMO_Area_square_ang | 418.89 |
| PM7_COSMO_Volue_cubic_ang | 472 |
| PM7_Electron_Affinity_ev | 0.331 |
| PM7_Ionization_Energy_ev | 9.137 |
| PM7_Energy_Gap_ev | 8.806 |
| PM7_Global_Hardness_ev | 4.403 |
| PM7_Global_Softness_ev | 0.2271178741766977 |
| PM7_Chemical_Potential_ev | -4.734 |
| PM7_Electronigativity_ev | 4.734 |
| PM7_Back_Donation_Energy_ev | -1.10075 |
| PM7_Electrophilicity_ev | 2.5449416307063366 |
| OPENEYE_Name | (2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide |
| SMILES | c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N |
| Canonical_SMILES | O=C([C@@H]1CCCN1C(=O)CCc1ccccc1)NCc1ccc(cc1)C(=N)N |
| InChI | 1/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/f/h23,25H,24H2 |
| InChI_3D | 1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,16,6,7,17,8,9,20,4,5,22,18,21,11,12,10,19,15,13,14,23,25,26,24,28,27/E:(2,3)(5,6)(8,9)(11,12)(23,24)/F:m/E:(2,3)(5,6)(8,9)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s16;s16;s14s17;s11;s12;s15s20;w13;s15s18s19;s13;s14s21;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:-3.8448,5.7912,0;-3.8462,4.7911,0;-2.981,6.295,0;3.8157,-1.6609,0;5.3192,-.7949,0;-2.9749,4.2899,0;-2.1097,5.7937,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;-2.1022,4.7886,0;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;-1.2355,4.2899,0;3.3133,.9497,0;-.3687,3.7913,0;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;-4.2782,6.0405,0;-4.2792,4.5411,0;-2.9825,6.795,0;3.5659,-2.094,0;5.8192,-.7962,0;-2.9756,3.7899,0;-1.6778,6.0457,0;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;-1.4848,3.8566,0;-.9861,4.7233,0;2.88,.7001,0;3.7466,1.1992,0;-.1193,4.2247,0;-.618,3.3579,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0; |
| Duplicates | DB06942_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06942_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06942_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06942_s0_p0.sdf |