CompChem-Database: details for selected entry

ChEBI190921 (104798)

FormulaC39H65N3O29
MW1039.95
InChIKeyNDVLFXJFHFRPAW-ZSURRDBDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms71
Number_Rings5
Number_Bonds140
Rotat_Bonds38
Unbranched_Chain2
Chiral_Centers26
ONatoms32
HB_Donor19
HB_Acceptor20
OpenEye_HB_Donors19
OpenEye_HB_Acceptors28
Lipinski_HB_Donors19
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-10.8
logP-11.1147
PSA511.12
MR217.024
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1251.91544
PM7_Total_Energy_ev-14790.31669
PM7_Electronic_Energy_ev-201601.80755
PM7_Dipole_Debye7.08126
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.82
PM7_LUMO_Energy_ev0.038
PM7_COSMO_Area_square_ang850.57
PM7_COSMO_Volue_cubic_ang1144.44
PM7_Electron_Affinity_ev-0.038
PM7_Ionization_Energy_ev9.82
PM7_Energy_Gap_ev9.858
PM7_Global_Hardness_ev4.929
PM7_Global_Softness_ev0.2028809089064719
PM7_Chemical_Potential_ev-4.891
PM7_Electronigativity_ev4.891
PM7_Back_Donation_Energy_ev-1.23225
PM7_Electrophilicity_ev2.4266464800162306
OPENEYE_Name(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)O)CO)O)NC(=O)C)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)NC(=O)C
InChI1/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,70-31(19)22(52)14(51)5-43)71-33-26(56)18(9-63-35-20(41-11(2)48)27(57)23(53)15(6-44)65-35)67-37(29(33)59)68-30-21(42-12(3)49)36(66-17(8-46)24(30)54)69-32-25(55)16(7-45)64-34(60)28(32)58/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/f/h40-42,61H
InChI_3D1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,70-31(19)22(52)14(51)5-43)71-33-26(56)18(9-63-35-20(41-11(2)48)27(57)23(53)15(6-44)65-35)67-37(29(33)59)68-30-21(42-12(3)49)36(66-17(8-46)24(30)54)69-32-25(55)16(7-45)64-34(60)28(32)58/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,39-/m0/s1
AuxInfo1/1/N:30,31,32,5,37,33,35,34,36,2,3,4,9,39,21,23,22,24,6,7,8,38,14,15,16,17,10,18,19,11,20,12,13,27,26,25,28,1,29,40,41,42,65,62,64,63,44,45,46,53,67,66,55,56,57,58,54,59,60,61,43,52,71,49,48,47,50,68,69,51,70/E:(61,62)/F:30,31,32,5,37,33,35,34,36,2,3,4,9,39,21,23,22,24,6,7,8,38,14,15,16,17,10,18,19,11,20,12,13,27,26,25,28,1,29,40,41,42,65,62,64,63,44,45,46,53,67,66,55,56,57,58,54,59,60,61,52,43,71,49,48,47,50,68,69,51,70/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;;;s10;s11;s12;s13;s12;s13;s6;s14;s15;s16;s17;s8;s7;s18;s19;s1s5;s2;s3;s4;s21;s22;s23;s24;;s20;s37s38;s2s6;s3s7;s4s8;d1;d2;d3;d4;s22s25;s21s26;s23s27;s24s28;s20s29;s1;s9;s10;s14;s15;s16;s17;s18;s19;s27;s33;s34;s35;s37;s38;s39;s11s28;s12s25;s13s29;s26s36;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-11.5884,3.2034,0;-6.9701,-1.8977,0;-.8675,.4975,0;.8675,.4975,0;-9.2227,3.668,0;-6.1826,-4.1764,0;;-9.2227,4.6681,0;-5.5406,-3.4097,0;-9.2806,-5.7343,0;-4.3131,.8882,0;-8.3596,5.1731,0;-4.5546,-3.5766,0;-10.2652,-5.5588,0;-5.2976,1.0637,0;-8.9349,-6.6727,0;-3.9674,-.0502,0;.8675,1.5027,0;-7.4876,4.6731,0;-4.207,-4.5198,0;-10.9105,-6.3295,0;-5.943,.293,0;-5.835,-5.1196,0;-8.3507,3.168,0;-9.5803,-7.4433,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-12.5734,3.3761,0;-7.6144,-1.133,0;-5.7622,4.3811,0;-3.0716,-5.8514,0;-12.4286,-7.2001,0;-7.0666,1.6347,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-10.9464,3.9701,0;-7.3102,-2.8381,0;-.5734,3.2096,0;2.1516,-1.0358,0;-11.2454,2.2641,0;-5.9856,-1.7221,0;-4.8455,-5.2961,0;-7.4787,3.668,0;-10.5713,-7.2757,0;-5.6038,-.6532,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-9.8277,6.3101,0;-7.24,6.5181,0;-2.8327,-3.2642,0;-9.6651,-3.9149,0;-4.9547,2.0031,0;-7.8074,-8.011,0;-2.8399,-1.3886,0;-9.9176,-8.3847,0;-4.7762,4.2143,0;-2.4228,-6.6124,0;-13.296,-7.6976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-4.9502,-1.7623,0;-7.5578,-5.427,0;-2.5903,1.1954,0;-7.7086,2.4013,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-9.3928,3.1978,0;-6.6148,-4.4277,0;-.321,-.3833,0;-9.715,4.5802,0;-5.9743,-3.161,0;-9.2807,-5.2343,0;-4.3131,1.3882,0;-8.6829,5.5546,0;-4.5575,-3.0766,0;-10.6982,-5.3088,0;-5.7307,1.3137,0;-8.5027,-6.4214,0;-3.5352,.201,0;1.3597,1.4149,0;-7.3189,5.1438,0;-3.7755,-4.2672,0;-11.2315,-5.9462,0;-6.3767,.0443,0;-5.835,-5.6196,0;-8.6717,2.7847,0;-9.1465,-7.692,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-12.6597,2.8836,0;-12.4871,3.8685,0;-13.0659,3.4624,0;-7.9968,-1.4552,0;-7.232,-.8108,0;-7.9366,-.7506,0;-5.8456,3.8881,0;-5.6787,4.8741,0;-3.4521,-6.1758,0;-2.6911,-5.527,0;-12.6773,-6.7663,0;-12.1798,-7.6338,0;-6.6832,1.9557,0;-7.4499,1.3136,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-11.1179,4.4398,0;-7.8024,-2.9259,0;-2.3716,3.08,0;.9521,-1.8113,0;-10.3205,6.395,0;-7.4129,6.9873,0;-2.664,-2.7935,0;-9.9862,-3.5316,0;-5.2758,2.3864,0;-7.3151,-7.9232,0;-3.01,-1.8588,0;-10.4096,-8.474,0;-4.6019,3.7456,0;-2.5901,-7.0835,0;-13.7283,-7.4463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
DuplicatesChEBI190921
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190921.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190921.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190921.sdf