CompChem-Database: details for selected entry

DB15880 (12634)

FormulaC14H21NO15S
MW475.38
InChIKeyAVJBPWGFOQAPRH-CJYBNPJSNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms54
Number_Heavy_Atoms31
Number_Rings2
Number_Bonds55
Rotat_Bonds15
Unbranched_Chain2
Chiral_Centers10
ONatoms16
HB_Donor8
HB_Acceptor11
OpenEye_HB_Donors6
OpenEye_HB_Acceptors14
Lipinski_HB_Donors6
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP-6.33
logP-3.8623
PSA267.22
MR90.6423
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-695.9613
PM7_Total_Energy_ev-6798.55373
PM7_Electronic_Energy_ev-58051.99488
PM7_Dipole_Debye18.18124
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.913
PM7_LUMO_Energy_ev5.135
PM7_COSMO_Area_square_ang380.67
PM7_COSMO_Volue_cubic_ang465.66
PM7_Electron_Affinity_ev-5.135
PM7_Ionization_Energy_ev3.913
PM7_Energy_Gap_ev9.048
PM7_Global_Hardness_ev4.524
PM7_Global_Softness_ev0.22104332449160036
PM7_Chemical_Potential_ev0.611
PM7_Electronigativity_ev-0.611
PM7_Back_Donation_Energy_ev-1.131
PM7_Electrophilicity_ev0.04126005747126437
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILESC(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2OS(=O)(=O)[O-])CO)O)NC(=O)C)O)O)O)[O-]
Canonical_SMILESOC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI1/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/fC14H21NO15S/h15H/q-2
InChI_3D1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1
AuxInfo1/1/N:13,14,2,10,4,7,5,9,8,6,3,1,11,12,15,28,19,25,24,26,16,18,27,17,20,21,23,29,22,30,31/E:(21,22)(24,25,26)/F:m/E:m/CRV:31.6/rA:52cCCCCCCCCCCCCCCNO-O-OOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s5;s6;s7;s8;s4;s9;s2;s10;s2s4;s1;;d1;d2;;;s3s12;s10s11;s5;s7;s9;s11;s14;s6s12;s8;s17d20d21s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s24;s25;s26;s27;s28;/rC:-2.5903,1.1954,0;.231,3.2674,0;-.8675,1.5027,0;1.559,4.3794,0;-.8675,.4975,0;1.5589,3.3794,0;;2.422,2.8743,0;.8675,.4975,0;3.294,3.3743,0;2.431,4.8794,0;.8675,1.5027,0;-.754,3.0948,0;5.0195,3.6663,0;.574,4.2068,0;-2.9305,.2551,0;4.8212,-.0078,0;-3.2346,1.9602,0;.873,2.5007,0;3.4128,.121,0;4.95,1.4005,0;0,2.0104,0;3.303,4.3794,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.3075,6.2211,0;6.0055,3.8331,0;1.2132,2.441,0;3.5416,1.5293,0;4.1814,.7607,0;-1.0404,1.9719,0;1.3889,4.8496,0;-1.36,.5838,0;1.0667,3.4672,0;-.321,-.3833,0;2.0988,2.4928,0;1.0376,.0273,0;3.4627,2.9036,0;2.752,5.2628,0;1.3597,1.4149,0;-.8403,3.5873,0;-.6677,2.6023,0;-1.2465,3.0085,0;4.9361,4.1593,0;5.1029,3.1733,0;.253,4.5901,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.7627,1.2694,0;1.4789,6.6908,0;6.1797,4.3018,0;
DuplicatesDB15880
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15880.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15880.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15880.sdf