| DB02322 (2589) |
| Formula | C12H15NO19S3 |
| MW | 573.43 |
| InChIKey | LRPGJWKAYQRIAQ-LQLUBZPANA-J |
| Entry_Date | 2023-09-01 |
| Net_Charge | -4 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 8 |
| ONatoms | 20 |
| HB_Donor | 8 |
| HB_Acceptor | 14 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 16 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 20 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -9.22 |
| logP | -1.4629 |
| PSA | 344.42 |
| MR | 100.187 |
| ABS | 0.11 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -711.1333 |
| PM7_Total_Energy_ev | -8001.40007 |
| PM7_Electronic_Energy_ev | -66912.20164 |
| PM7_Dipole_Debye | 7.44612 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | 0.312 |
| PM7_LUMO_Energy_ev | 10.156 |
| PM7_COSMO_Area_square_ang | 436.27 |
| PM7_COSMO_Volue_cubic_ang | 521.09 |
| PM7_Electron_Affinity_ev | -10.156 |
| PM7_Ionization_Energy_ev | -0.312 |
| PM7_Energy_Gap_ev | 9.844 |
| PM7_Global_Hardness_ev | 4.922 |
| PM7_Global_Softness_ev | 0.2031694433157253 |
| PM7_Chemical_Potential_ev | 5.234 |
| PM7_Electronigativity_ev | -5.234 |
| PM7_Back_Donation_Energy_ev | -1.2305 |
| PM7_Electrophilicity_ev | 2.782888663145063 |
| OPENEYE_Name | (2~{R},3~{R},4~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2~{H}-pyran-6-carboxylate |
| SMILES | C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(C(C(OC2COS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)C(=O)[O-] |
| Canonical_SMILES | O[C@H]1C=C(O[C@H]([C@@H]1OS(=O)(=O)O)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)C(=O)O |
| InChI | 1/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/fC12H15NO19S3/q-4 |
| InChI_3D | 1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 |
| AuxInfo | 1/1/N:1,12,4,2,9,5,7,6,8,3,10,11,13,27,28,14,18,29,15,19,20,17,23,24,16,21,22,32,26,25,30,31,33,35,34/E:(16,17)(19,20,21)(22,23,24)(25,26,27)/F:m/E:m/CRV:33.6,34.6,35.6/rA:50cCCCCCCCCCCCCNO-O-O-O-OOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s4;s5;s7;s8;s5;s6;s9;s5;s3;;;;d3;;;;;;;s2s11;s9s10;s4;s7;s10;s8s11;s6;s12;s13s15d19d20;s16d21d22s31;s17d23d24s32;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s27;s28;s29;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.3856,2.3732,0;;2.1279,5.7903,0;.8675,.4975,0;2.4626,4.8479,0;1.8182,4.0831,0;.8292,4.2625,0;1.1388,5.9697,0;.8675,1.5027,0;-.8946,3.9603,0;3.8533,6.0824,0;-3.2502,1.8707,0;4.5502,7.957,0;4.5612,1.1451,0;-1.4126,6.9152,0;-2.3886,3.3732,0;3.2644,7.3681,0;5.1391,6.6713,0;3.7489,-.0126,0;3.4035,1.9574,0;-2.2249,5.7576,0;-.255,6.103,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;3.5821,3.5029,0;1.7486,7.61,0;1.2132,2.441,0;2.5912,.7997,0;-1.0673,4.9453,0;4.2018,7.0197,0;3.5762,.9724,0;-1.2399,5.9303,0;-1.3001,.2469,0;-.321,-.3833,0;2.1308,6.2903,0;1.0376,.0273,0;2.897,5.0954,0;2.2505,3.8319,0;.8277,3.7625,0;.708,6.2235,0;1.3597,1.4149,0;-1.387,3.874,0;-.8082,3.4678,0;4.1721,5.6972,0;.9521,-1.8113,0;4.0749,3.5878,0;1.4299,7.9952,0; |
| Duplicates | DB02322 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02322.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02322.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02322.sdf |