| ChEBI182432_s0_p7 (97549) |
| Formula | C17H29N2O10 |
| MW | 421.42 |
| InChIKey | OJDUYMYADCXNAN-QWFWCTDHNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 1 |
| Number_Bonds | 60 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 7 |
| ONatoms | 12 |
| HB_Donor | 8 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 10 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.31 |
| logP | -3.4089 |
| PSA | 210.46 |
| MR | 98.0939 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -502.52691 |
| PM7_Total_Energy_ev | -5808.10808 |
| PM7_Electronic_Energy_ev | -52009.64767 |
| PM7_Dipole_Debye | 19.04098 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.352 |
| PM7_LUMO_Energy_ev | 2.338 |
| PM7_COSMO_Area_square_ang | 372.08 |
| PM7_COSMO_Volue_cubic_ang | 477.45 |
| PM7_Electron_Affinity_ev | -2.338 |
| PM7_Ionization_Energy_ev | 5.352 |
| PM7_Energy_Gap_ev | 7.69 |
| PM7_Global_Hardness_ev | 3.845 |
| PM7_Global_Softness_ev | 0.26007802340702213 |
| PM7_Chemical_Potential_ev | -1.507 |
| PM7_Electronigativity_ev | 1.507 |
| PM7_Back_Donation_Energy_ev | -0.96125 |
| PM7_Electrophilicity_ev | 0.29532496749024706 |
| OPENEYE_Name | (2~{S})-2-[[(2~{S},3~{R})-3-methyl-2-[[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]pentanoyl]amino]pentanedioate |
| SMILES | C(=O)(C(C(C)CC)[NH2+]CC1(C(C(C(CO1)O)O)O)O)NC(C(=O)[O-])CCC(=O)[O-] |
| Canonical_SMILES | CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[NH2+]C[C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O)C |
| InChI | 1/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/p-1/fC17H29N2O10/h18-19H/q-1 |
| InChI_3D | 1S/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/p+1/t8-,9+,10-,12+,13-,14+,17+/m1/s1 |
| AuxInfo | 1/1/N:9,10,13,14,11,4,12,17,16,5,2,15,6,7,1,3,8,19,18,26,21,24,27,28,20,22,25,29,23/E:(21,22)(26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCNN+OOOOO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;;;s2;s8;s9;s11;s1;s3s14;s10s13s15;s1s16;s12s15;d1;d2;d3;s4s8;s2;s3;s5;s6;s7;s8;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s26;s27;s28;s29;s19;/rC:2.843,3.972,0;7.3649,3.2289,0;4.8956,5.2044,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.9418,7.1327,0;1.312,5.6018,0;6.4266,3.5746,0;1.2132,2.441,0;2.5961,6.1944,0;5.4882,3.9203,0;1.9046,4.3177,0;4.5499,4.2661,0;2.2504,5.2561,0;3.6115,4.6118,0;1.5589,3.3794,0;3.0128,2.9865,0;7.5347,2.2434,0;5.8811,5.3742,0;0,2.0104,0;8.1335,3.8687,0;4.2558,5.973,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;3.411,6.9599,0;2.4726,7.3056,0;3.1146,7.6019,0;1.1392,5.1326,0;1.4849,6.0709,0;.8428,5.7746,0;6.2537,3.1055,0;6.5994,4.0438,0;1.6824,2.2682,0;.744,2.6139,0;3.0652,6.0215,0;2.1269,6.3673,0;5.3154,3.4512,0;5.6611,4.3895,0;1.4355,4.4906,0;4.377,3.7969,0;2.7195,5.0832,0;3.5267,5.1045,0;2.0281,3.2065,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;1.0898,3.5522,0; |
| Duplicates | ChEBI182432_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p7.sdf |