CompChem-Database: details for selected entry

ChEBI190152 (104232)

FormulaC36H59N3O27
MW965.87
InChIKeySKJCZIMWAATHMG-SOJKUMOQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms66
Number_Rings3
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain2
Chiral_Centers21
ONatoms30
HB_Donor18
HB_Acceptor21
OpenEye_HB_Donors18
OpenEye_HB_Acceptors25
Lipinski_HB_Donors18
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-10.07
logP-9.8905
PSA497.34
MR203.262
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1164.6539
PM7_Total_Energy_ev-13750.53303
PM7_Electronic_Energy_ev-187242.30696
PM7_Dipole_Debye11.48493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.584
PM7_LUMO_Energy_ev-0.328
PM7_COSMO_Area_square_ang748.31
PM7_COSMO_Volue_cubic_ang1094.91
PM7_Electron_Affinity_ev0.328
PM7_Ionization_Energy_ev9.584
PM7_Energy_Gap_ev9.256
PM7_Global_Hardness_ev4.628
PM7_Global_Softness_ev0.21607605877268798
PM7_Chemical_Potential_ev-4.956
PM7_Electronigativity_ev4.956
PM7_Back_Donation_Energy_ev-1.157
PM7_Electrophilicity_ev2.6536231633535006
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{R},5~{R})-5-acetamido-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-carboxy-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydroxy-6-oxo-hexoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=O)C(C(C(C(COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C
Canonical_SMILESO=C[C@@H]([C@H]([C@H]([C@@H](CO[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)O)O[C@@H]1O[C@H](CO)[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/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/f/h37-39,57,59H
InChI_3D1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1
AuxInfo1/1/N:24,23,22,8,7,1,27,26,25,28,6,5,4,29,12,11,33,32,34,18,10,9,31,30,36,14,15,35,17,16,13,19,3,2,21,20,39,38,37,40,57,56,55,45,44,43,52,51,61,60,62,59,58,63,53,54,42,50,41,49,66,46,65,48,47,64/E:(57,58)(59,60)/F:24,23,22,8,7,1,27,26,25,28,6,5,4,29,12,11,33,32,34,18,10,9,31,30,36,14,15,35,17,16,13,19,3,2,21,20,39,38,37,40,57,56,55,45,44,43,52,51,61,60,62,59,58,63,53,54,50,42,49,41,66,46,65,48,47,64/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10;;s13;s13;s9;s10;s14;s15;s2s7;s3s8;s4;s5;s6;s18;;;;s1;s16;s17;s26s30;s27s31;s28;s29;s34s35;s4s9;s5s10;s6s29;d1;d2;d3;d4;d5;d6;s18s19;s16s20;s17s21;s2;s3;s11;s12;s14;s15;s25;s26;s27;s30;s31;s32;s33;s34;s36;s13s20;s19s35;s21s28;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-5.1916,6.3837,0;-1.852,1.3271,0;-7.426,-.9203,0;2.4945,-.0965,0;-4.9787,-5.3452,0;-6.6929,6.5019,0;-.8675,.4975,0;-5.4795,-1.2487,0;.8675,.4975,0;-5.4641,-2.9837,0;;-4.9743,-2.1118,0;-1.8182,4.0831,0;-1.8183,5.0832,0;-2.6813,3.578,0;.8675,1.5027,0;-6.4693,-2.9926,0;-2.6903,5.5832,0;-3.5533,4.0781,0;-.8675,1.5027,0;-6.4847,-1.2576,0;3.4795,.0762,0;-5.1427,-6.3317,0;-7.6789,6.6687,0;-1.5668,6.9249,0;1.9046,4.3177,0;-9.9764,-4.3202,0;-6.0258,1.4538,0;-5.3584,5.3977,0;1.2132,2.441,0;-8.106,-3.6121,0;1.5589,3.3794,0;-9.0412,-3.9661,0;-5.859,2.4398,0;-5.5253,4.4118,0;-5.6921,3.4258,0;1.8525,.6702,0;-5.7511,-4.71,0;-6.3444,5.5646,0;-4.2543,6.7322,0;-2.4963,2.0919,0;-8.1889,-1.5668,0;2.1516,-1.0358,0;-4.0424,-4.994,0;-6.0554,7.2724,0;-3.5622,5.0832,0;0,2.0104,0;-6.9847,-2.1296,0;-2.1921,.3868,0;-7.6046,.0637,0;1.1236,-1.3417,0;-3.6228,-3.2234,0;-.0946,4.7811,0;-3.8009,2.2331,0;-.9247,7.6916,0;2.2504,5.2561,0;-10.9117,-4.6742,0;2.1516,2.0953,0;-7.7519,-4.5473,0;.6206,3.7251,0;-9.3952,-3.0309,0;-6.845,2.6066,0;-6.6781,3.5926,0;-1.2132,2.441,0;-4.5393,4.2449,0;-6.1927,.4678,0;-5.5768,6.7025,0;-1.0376,.0273,0;-1.36,.5838,0;-5.0109,-1.0745,0;-5.5702,-.757,0;1.0376,.0273,0;-4.9925,-3.1496,0;-.321,-.3833,0;-4.5939,-1.7874,0;-1.326,4.1709,0;-1.6482,5.5534,0;-2.3581,3.1966,0;1.3597,1.4149,0;-6.3771,-3.484,0;-3.0113,5.9665,0;-3.722,3.6074,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.6494,-6.4136,0;-5.6359,-6.2497,0;-5.2247,-6.8249,0;-7.5955,7.1617,0;-7.7623,6.1758,0;-8.1719,6.7522,0;-1.1834,6.6039,0;-1.9501,7.2459,0;2.3738,4.1449,0;1.4355,4.4906,0;-9.7994,-4.7878,0;-10.1534,-3.8525,0;-5.5329,1.3704,0;-6.5188,1.5372,0;-4.8655,5.3143,0;.744,2.6139,0;-8.283,-3.1445,0;2.0281,3.2065,0;-8.8642,-4.4337,0;-5.366,2.3564,0;-6.0183,4.4952,0;-5.1992,3.3424,0;2.0239,1.1399,0;-6.2192,-4.8856,0;-6.6632,5.1794,0;-2.6844,.299,0;-8.0752,.2324,0;.9521,-1.8113,0;-3.1546,-3.0478,0;.2264,5.1644,0;-4.2937,2.3179,0;-.4322,7.6052,0;2.7431,5.3409,0;-10.9922,-5.1676,0;2.5358,2.4152,0;-8.0684,-4.9345,0;.2363,3.4052,0;-9.8887,-2.9504,0;-7.1637,2.2214,0;-6.8524,4.0613,0;
DuplicatesChEBI190152
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190152.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190152.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190152.sdf