DB00558_p0 (599) |
Formula | C12H20N4O7 |
MW | 332.31 |
InChIKey | ARAIBEBZBOPLMB-QJUMGVLENA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 23 |
Number_Rings | 1 |
Number_Bonds | 43 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 5 |
ONatoms | 11 |
HB_Donor | 7 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 9 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | -5.15 |
logP | -1.994 |
PSA | 200.72 |
MR | 75.6537 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -262.37433 |
PM7_Total_Energy_ev | -4555.45866 |
PM7_Electronic_Energy_ev | -33527.55197 |
PM7_Dipole_Debye | 7.59523 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.337 |
PM7_LUMO_Energy_ev | -0.31 |
PM7_COSMO_Area_square_ang | 332.77 |
PM7_COSMO_Volue_cubic_ang | 370.98 |
PM7_Electron_Affinity_ev | 0.31 |
PM7_Ionization_Energy_ev | 9.337 |
PM7_Energy_Gap_ev | 9.027 |
PM7_Global_Hardness_ev | 4.5135 |
PM7_Global_Softness_ev | 0.2215575495735017 |
PM7_Chemical_Potential_ev | -4.8235 |
PM7_Electronigativity_ev | 4.8235 |
PM7_Back_Donation_Energy_ev | -1.128375 |
PM7_Electrophilicity_ev | 2.5773958402570067 |
OPENEYE_Name | (2~{R},3~{R},4~{S})-3-acetamido-4-guanidino-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
SMILES | C1=C(OC(C(C1N=C(N)N)NC(=O)C)C(C(CO)O)O)C(=O)O |
Canonical_SMILES | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O |
InChI | 1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/f/h15,21H,13-14H2 |
InChI_3D | 1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 |
AuxInfo | 1/1/N:9,1,10,4,6,12,2,7,11,8,3,5,14,15,16,13,21,18,23,22,17,20,19/E:(13,14)(21,22)/F:9,1,10,4,6,12,2,7,11,8,3,5,14,15,16,13,21,18,23,22,20,17,19/E:(13,14)/rA:43cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;s8;s10s11;d5s6;s5;s5;s4s7;d3;d4;s2s8;s3;s10;s11;s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;.7807,-2.281,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.1236,-1.3417,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;-.5253,-2.0704,0;-.3758,-2.9234,0;1.2512,-3.5174,0;1.9152,-2.9613,0;2.0239,1.1399,0;-3.0333,1.7463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0; |
Duplicates | DB00558_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00558_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00558_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00558_p0.sdf |