CompChem-Database: details for selected entry

ChEBI192474 (106067)

FormulaC53H89N3O39
MW1392.28
InChIKeyPRMASCAWAQZPCM-KLZOHVEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms95
Number_Rings8
Number_Bonds191
Rotat_Bonds47
Unbranched_Chain2
Chiral_Centers39
ONatoms42
HB_Donor24
HB_Acceptor24
OpenEye_HB_Donors24
OpenEye_HB_Acceptors39
Lipinski_HB_Donors24
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-13.67
logP-15.1812
PSA650.58
MR289.651
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1672.27784
PM7_Total_Energy_ev-19785.7988
PM7_Electronic_Energy_ev-318465.48822
PM7_Dipole_Debye13.99906
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.356
PM7_LUMO_Energy_ev0.291
PM7_COSMO_Area_square_ang1071.4
PM7_COSMO_Volue_cubic_ang1542.14
PM7_Electron_Affinity_ev-0.291
PM7_Ionization_Energy_ev9.356
PM7_Energy_Gap_ev9.647
PM7_Global_Hardness_ev4.8235
PM7_Global_Softness_ev0.2073183373069348
PM7_Chemical_Potential_ev-4.5325
PM7_Electronigativity_ev4.5325
PM7_Back_Donation_Energy_ev-1.205875
PM7_Electrophilicity_ev2.1295279620607444
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)NC(=O)C)OC8C(C(C(CO8)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C53H89N3O39/c1-12-26(66)34(74)38(78)49(83-12)82-11-22-42(31(71)23(46(80)84-22)54-13(2)62)90-47-24(55-14(3)63)33(73)41(21(9-61)88-47)92-53-45(95-50-37(77)27(67)16(65)10-81-50)43(30(70)19(7-59)87-53)93-52-44(36(76)29(69)18(6-58)86-52)94-48-25(56-15(4)64)32(72)40(20(8-60)89-48)91-51-39(79)35(75)28(68)17(5-57)85-51/h12,16-53,57-61,65-80H,5-11H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)/f/h54-56H
InChI_3D1S/C53H89N3O39/c1-12-26(66)34(74)38(78)49(83-12)82-11-22-42(31(71)23(46(80)84-22)54-13(2)62)90-47-24(55-14(3)63)33(73)41(21(9-61)88-47)92-53-45(95-50-37(77)27(67)16(65)10-81-50)43(30(70)19(7-59)87-53)93-52-44(36(76)29(69)18(6-58)86-52)94-48-25(56-15(4)64)32(72)40(20(8-60)89-48)91-51-39(79)35(75)28(68)17(5-57)85-51/h12,16-53,57-61,65-80H,5-11H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)/t12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49+,50-,51-,52+,53-/m0/s1
AuxInfo1/1/N:47,44,45,46,48,49,50,51,52,4,53,29,1,2,3,8,30,31,32,34,35,33,5,6,7,17,12,18,19,20,9,11,10,13,14,15,24,26,25,22,23,21,16,27,28,36,37,38,41,39,40,42,43,54,55,56,84,85,86,87,88,57,58,59,68,76,72,77,78,79,69,71,70,73,74,75,80,82,81,83,60,95,61,65,62,63,64,67,66,90,91,92,89,93,94/F:m/rA:184cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;;s13;s14;s15;s16;s9;s11;s10;s12;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s5;s6;s7;s24;s25;s26;s27;s28;s1;s2;s3;s29;s30;s31;s32;s34;s35;s33;s1s5;s2s6;s3s7;d1;d2;d3;s4s39;s29s41;s30s40;s31s42;s32s43;s33s36;s34s38;s35s37;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s24;s25;s26;s36;s48;s49;s50;s51;s52;s16s42;s21s37;s22s40;s23s43;s27s38;s28s39;s41s53;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;/rC:-10.3696,2.3474,0;-4.9392,2.6717,0;9.2703,3.8453,0;-.8675,1.5027,0;-8.7951,4.1732,0;-3.6145,3.7876,0;7.1617,5.0144,0;-.8675,.4975,0;-7.9262,3.6782,0;-2.747,3.2901,0;8.0278,5.5144,0;;-5.4672,10.4133,0;9.8517,10.5976,0;5.0895,1.2317,0;2.4626,4.8479,0;-6.4507,10.5946,0;10.7192,10.1001,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;8.0337,6.5144,0;-1.8795,3.7876,0;.8675,.4975,0;8.9843,10.1,0;-5.1271,9.4729,0;5.0924,2.2318,0;1.8182,4.0831,0;-7.1006,9.8278,0;10.7193,9.0949,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;7.1646,7.0195,0;-1.8795,4.7928,0;-8.7981,5.1784,0;-3.6145,4.7928,0;6.2927,5.5195,0;.8675,1.5027,0;8.9843,9.0948,0;-5.777,8.706,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;-5.2794,1.7314,0;9.9123,3.0786,0;-7.971,9.3355,0;11.3243,7.4528,0;3.0142,.2914,0;1.7486,7.61,0;6.049,8.3678,0;-1.2745,6.4349,0;-6.4629,6.8273,0;-9.3857,2.5258,0;-3.9547,2.8473,0;8.2853,3.6727,0;-11.0161,3.1103,0;-5.5835,3.4365,0;9.6132,4.7847,0;0,2.0104,0;-6.7671,8.8796,0;9.8518,8.5872,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;6.2897,6.5247,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;-2.105,2.5235,0;9.7524,5.8115,0;.642,-.7667,0;-3.7426,10.7103,0;8.7281,11.9392,0;6.0745,1.4044,0;-5.8408,12.235,0;11.3145,11.7457,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;7.2606,9.7978,0;-4.0075,8.1278,0;-10.52,4.8661,0;11.6701,6.5145,0;2.6741,-.6489,0;2.0971,8.5473,0;5.4114,9.1382,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;8.6386,8.1565,0;-.1558,4.0898,0;5.6926,3.8756,0;1.2132,2.441,0;-6.12,7.7667,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;-4.107,3.874,0;6.8396,4.632,0;-1.36,.5838,0;-8.2461,3.294,0;-3.0681,2.9068,0;8.1979,5.0442,0;-.321,-.3833,0;-5.4643,10.9133,0;10.1727,10.9809,0;5.261,.762,0;2.897,5.0954,0;-6.8822,10.8472,0;11.2117,10.0138,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;8.5256,6.4252,0;-1.7094,3.3174,0;1.36,.5838,0;8.8141,10.5702,0;-4.6933,9.7216,0;5.5847,2.144,0;2.2505,3.8319,0;-7.4193,10.213,0;11.2115,9.1827,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;7.4879,7.401,0;-1.3873,4.705,0;-8.9723,5.647,0;-3.7874,5.262,0;5.8002,5.6059,0;1.3597,1.4149,0;8.492,9.1826,0;-5.3447,8.4548,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;9.5289,2.7576,0;10.2956,3.3997,0;10.2333,2.6953,0;-8.2172,9.7707,0;-7.7249,8.9003,0;-8.4062,9.0894,0;11.7935,7.6257,0;10.8552,7.2799,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;5.6637,8.049,0;6.4342,8.6866,0;-1.7437,6.6078,0;-.8054,6.2621,0;-5.9933,6.6559,0;-6.9326,6.9988,0;-9.0624,2.1444,0;-3.6326,2.4649,0;8.1138,3.203,0;-1.9551,-1.2359,0;-7.452,2.4433,0;-2.2764,2.0538,0;9.9252,6.2807,0;.4706,-1.2363,0;-3.5697,11.1795,0;8.8996,12.4089,0;6.3955,1.0211,0;-6.1596,12.6202,0;11.8068,11.8335,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;6.9395,10.1811,0;-3.5148,8.2127,0;-10.8433,5.2475,0;12.1628,6.4296,0;2.9962,-1.0313,0;2.5901,8.6308,0;4.9185,9.0548,0;-1.2487,7.7575,0;
DuplicatesChEBI192474
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192474.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192474.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192474.sdf