| ChEBI31242_m2_p0 (9230) |
| Formula | C17H35N5O6 |
| MW | 405.49 |
| InChIKey | BIDUPMYXGFNAEJ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 64 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| ONatoms | 11 |
| HB_Donor | 6 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 10 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.16 |
| logP | -0.7842 |
| PSA | 192.54 |
| MR | 99.1092 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -263.71011 |
| PM7_Total_Energy_ev | -5263.51636 |
| PM7_Electronic_Energy_ev | -49945.2503 |
| PM7_Dipole_Debye | 5.59087 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.401 |
| PM7_LUMO_Energy_ev | 0.887 |
| PM7_COSMO_Area_square_ang | 390.16 |
| PM7_COSMO_Volue_cubic_ang | 495.55 |
| PM7_Electron_Affinity_ev | -0.887 |
| PM7_Ionization_Energy_ev | 9.401 |
| PM7_Energy_Gap_ev | 10.288 |
| PM7_Global_Hardness_ev | 5.144 |
| PM7_Global_Softness_ev | 0.19440124416796267 |
| PM7_Chemical_Potential_ev | -4.257 |
| PM7_Electronigativity_ev | 4.257 |
| PM7_Back_Donation_Energy_ev | -1.286 |
| PM7_Electrophilicity_ev | 1.7614744362363919 |
| OPENEYE_Name | 2-amino-~{N}-[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-4-amino-3-[(2~{R},3~{R},6~{S})-3-amino-6-[(1~{S})-1-aminoethyl]tetrahydropyran-2-yl]oxy-2,5-dihydroxy-6-methoxy-cyclohexyl]-~{N}-methyl-acetamide |
| SMILES | C(=O)(CN)N(C1C(C(C(C(C1OC)O)N)OC2C(CCC(O2)C(C)N)N)O)C |
| Canonical_SMILES | CO[C@H]1[C@@H](O)[C@H](N)[C@H]([C@@H]([C@@H]1N(C(=O)CN)C)O)O[C@H]1O[C@@H](CC[C@H]1N)[C@@H](N)C |
| InChI | 1/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3 |
| InChI_3D | 1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 |
| AuxInfo | 1/0/N:13,14,15,2,3,16,17,4,11,1,5,6,7,9,8,10,12,20,21,18,19,22,23,25,26,28,24,27/rA:63cCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s5;s6s8;s6s7;s3;s4;;;;s1;s11s13;s4;s5;s16;s17;s1s6s14;d1;s11s12;s7;s9;s8s12;s10s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-1.8733,5.6702,0;;-.8675,.4975,0;.8675,.4975,0;2.2077,4.1404,0;.2353,4.5013,0;1.8685,5.0867,0;1.5589,3.3794,0;.5744,3.555,0;.8806,5.2719,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-.5454,6.7823,0;1.5775,7.1465,0;-2.5153,6.4369,0;-2.5903,1.1954,0;2.5912,.7997,0;3.3234,2.7922,0;-3.1574,7.2036,0;-2.7659,2.1799,0;-.8883,5.8429,0;-2.2162,4.7309,0;0,2.0104,0;3.594,5.3787,0;-.411,3.3852,0;1.2132,2.441,0;1.2291,6.2092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;2.6422,4.3879,0;-.1985,4.2525,0;1.8729,5.5866,0;1.9905,3.1268,0;.573,3.055,0;.4483,5.5232,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-.0757,6.6108,0;-1.0151,6.9537,0;-.3739,7.252,0;1.1089,7.3208,0;2.0462,6.9723,0;1.7518,7.6152,0;-2.132,6.7579,0;-2.8987,6.1159,0;-2.5025,.7032,0;2.9122,.4164,0;2.7627,1.2694,0;3.1492,2.3235,0;3.8164,2.8756,0;-2.9859,7.6732,0;-3.6499,7.1172,0;-2.3835,2.502,0;-3.2361,2.35,0;3.7682,5.8474,0;-.5839,2.9161,0; |
| Duplicates | ChEBI31242_m2_p0;ChEBI37923_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p0.sdf |