CompChem-Database: details for selected entry

DB11520_p0 (9254)

FormulaC20H37N3O13
MW527.52
InChIKeyGRRNUXAQVGOGFE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms73
Number_Heavy_Atoms36
Number_Rings4
Number_Bonds76
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers16
ONatoms16
HB_Donor11
HB_Acceptor8
OpenEye_HB_Donors13
OpenEye_HB_Acceptors16
Lipinski_HB_Donors11
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP-5.85
logP-5.4791
PSA272.06
MR112.772
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-537.45103
PM7_Total_Energy_ev-7352.76608
PM7_Electronic_Energy_ev-73021.60448
PM7_Dipole_Debye7.11109
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.052
PM7_LUMO_Energy_ev0.48
PM7_COSMO_Area_square_ang465.95
PM7_COSMO_Volue_cubic_ang579.79
PM7_Electron_Affinity_ev-0.48
PM7_Ionization_Energy_ev9.052
PM7_Energy_Gap_ev9.532
PM7_Global_Hardness_ev4.766
PM7_Global_Softness_ev0.209819555182543
PM7_Chemical_Potential_ev-4.286
PM7_Electronigativity_ev4.286
PM7_Back_Donation_Energy_ev-1.1915
PM7_Electrophilicity_ev1.9271712127570289
OPENEYE_Name(2~{S},3'~{R},3~{a}~{S},4~{S},4'~{S},5'~{R},6~{R},6'~{R},7~{S},7~{a}~{S})-4-[(1~{R},2~{S},3~{R},5~{S},6~{R})-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexoxy]-6'-[(1~{S})-1-amino-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-3',4',5',7-tetrol
SMILESC1C(C(C(C(C1NC)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@H]([C@H]1O)O[C@@]1(O2)O[C@H]([C@H](CO)N)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
InChI_3D1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
AuxInfo1/0/N:17,1,19,18,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,34,28,29,30,32,31,33,26,36,27,24,25/rA:73cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;;s6s7;s9;s9;s8;s11;s5;s12;;s13;;s14s19;s2;s20;s3s17;s4s16;s5s16;s13s15;s14s16;s6;s7;s8;s9;s11;s12;s18;s19;s10s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-2.2382,-5.6895,0;-3.1002,-5.1825,0;-1.3653,-5.2016,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.0891,-4.1773,0;-1.3542,-4.1965,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.216,-3.6792,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;.9952,-5.6922,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-3.7137,-6.8214,0;.7869,-2.4121,0;.3616,-4.9184,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-4.8152,-4.4656,0;-.9982,-3.262,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;3.0096,-2.1677,0;-3.3287,-2.3285,0;-1.9215,-6.0764,0;-2.5635,-6.0693,0;-3.5917,-5.0907,0;-1.2004,-5.6737,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.2568,-3.7063,0;-.863,-4.2897,0;-4.108,1.4243,0;-.0296,1.0418,0;-1.8897,-3.3004,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;1.382,-5.3754,0;.6083,-6.0089,0;1.312,-6.079,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-4.2068,-6.9038,0;-3.3958,-7.2074,0;.294,-2.4964,0;1.1063,-2.7967,0;.5383,-4.4507,0;-5.1331,-4.0797,0;-.5045,-3.1826,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;3.0939,-2.6606,0;
DuplicatesDB11520_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11520_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11520_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11520_p0.sdf