CompChem-Database: details for selected entry

ChEBI192257 (105897)

FormulaC53H89N3O38
MW1376.28
InChIKeyKZFCSKJGTMKPNR-KLZOHVEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms94
Number_Rings8
Number_Bonds190
Rotat_Bonds45
Unbranched_Chain2
Chiral_Centers39
ONatoms41
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors23
OpenEye_HB_Acceptors38
Lipinski_HB_Donors23
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-12.49
logP-14.1536
PSA630.35
MR288.489
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1633.82957
PM7_Total_Energy_ev-19491.06674
PM7_Electronic_Energy_ev-320461.56856
PM7_Dipole_Debye9.44958
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.773
PM7_LUMO_Energy_ev0.351
PM7_COSMO_Area_square_ang1051.71
PM7_COSMO_Volue_cubic_ang1555.04
PM7_Electron_Affinity_ev-0.351
PM7_Ionization_Energy_ev9.773
PM7_Energy_Gap_ev10.124
PM7_Global_Hardness_ev5.062
PM7_Global_Softness_ev0.19755037534571315
PM7_Chemical_Potential_ev-4.711
PM7_Electronigativity_ev4.711
PM7_Back_Donation_Energy_ev-1.2655
PM7_Electrophilicity_ev2.192169201896484
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(CO4)O)O)O)OC5C(C(C(OC5CO)OC6C(C(C(OC6COC7C(C(C(C(O7)C)O)O)O)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)CO)O)CO)O)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](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[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)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)O)O)O)O)NC(=O)C
InChI1/C53H89N3O38/c1-12-26(65)34(73)38(77)49(82-12)81-11-22-41(42(25(46(79)84-22)56-16(5)63)91-51-39(78)35(74)27(66)13(2)83-51)90-48-24(55-15(4)62)33(72)40(21(9-60)88-48)89-53-45(94-50-37(76)28(67)17(64)10-80-50)43(31(70)20(8-59)87-53)92-52-44(36(75)30(69)19(7-58)86-52)93-47-23(54-14(3)61)32(71)29(68)18(6-57)85-47/h12-13,17-53,57-60,64-79H,6-11H2,1-5H3,(H,54,61)(H,55,62)(H,56,63)/f/h54-56H
InChI_3D1S/C53H89N3O38/c1-12-26(65)34(73)38(77)49(82-12)81-11-22-41(42(25(46(79)84-22)56-16(5)63)91-51-39(78)35(74)27(66)13(2)83-51)90-48-24(55-15(4)62)33(72)40(21(9-60)88-48)89-53-45(94-50-37(76)28(67)17(64)10-80-50)43(31(70)20(8-59)87-53)92-52-44(36(75)30(69)19(7-58)86-52)93-47-23(54-14(3)61)32(71)29(68)18(6-57)85-47/h12-13,17-53,57-60,64-79H,6-11H2,1-5H3,(H,54,61)(H,55,62)(H,56,63)/t12-,13-,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:48,47,44,45,46,49,50,51,52,4,53,30,29,1,2,3,8,31,32,33,34,35,5,6,7,19,18,12,17,20,21,9,10,14,13,15,24,26,25,22,23,11,16,27,28,36,37,38,41,39,40,42,43,54,55,56,84,85,86,87,57,58,59,68,77,76,71,75,78,79,69,70,73,72,74,80,82,81,83,60,94,62,61,66,63,64,65,67,91,90,88,89,92,93/F:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;;s9;s13;s14;s15;s16;s10;s11;s12;s13;s14;s15;s16;s18;s19;s17;s20;s21;s22;s23;s7;s5;s6;s24;s25;s26;s27;s28;s1;s2;s3;s29;s30;s31;s32;s33;s34;s35;s1s5;s2s6;s3s7;d1;d2;d3;s4s39;s29s40;s30s41;s31s37;s32s42;s33s43;s35s36;s34s38;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s26;s36;s49;s50;s51;s52;s11s40;s16s42;s23s38;s22s43;s27s37;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;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;/rC:3.9705,11.3055,0;3.4221,-1.5949,0;9.4946,-4.5696,0;-.8675,1.5027,0;2.2385,11.3159,0;5.0232,.2076,0;9.2156,-2.8601,0;-.8675,.4975,0;1.9012,12.2573,0;4.0403,.3919,0;8.2333,-2.673,0;;6.5536,-6.7437,0;10.7317,4.0475,0;-.2292,8.4732,0;1.5648,4.3794,0;.9183,12.4416,0;6.8799,-7.689,0;11.5978,3.5475,0;-1.0996,7.9809,0;2.4309,4.8794,0;3.7029,1.3333,0;7.8987,-1.7306,0;.8675,.4975,0;7.2046,-5.9846,0;9.8628,3.5525,0;.6354,7.9706,0;1.5589,3.3794,0;7.8673,-7.8771,0;11.5948,2.5423,0;.2661,11.6767,0;-1.1056,6.9757,0;3.2999,4.3742,0;4.3551,2.0982,0;8.5531,-.9676,0;9.87,-2.0971,0;1.5863,10.551,0;5.6754,.9725,0;.8675,1.5027,0;8.1921,-6.1728,0;9.8598,2.5473,0;.6294,6.9654,0;2.428,2.8742,0;3.9645,10.3055,0;3.0709,-2.5312,0;10.4816,-4.4085,0;9.3672,-8.7787,0;12.195,.8984,0;-.6058,11.187,0;-1.7203,5.3372,0;3.9001,6.018,0;4.7008,3.0365,0;9.1629,.6727,0;3.1075,11.8107,0;4.4086,-1.4309,0;8.8617,-3.7954,0;4.8395,11.8003,0;2.7869,-.8226,0;9.1407,-5.5048,0;0,2.0104,0;8.5284,-7.12,0;10.7258,2.0371,0;.5967,10.7275,0;-.2411,6.4629,0;3.3029,3.369,0;9.5421,-1.147,0;5.3446,1.9217,0;-1.4629,-1.1481,0;1.9167,14.0072,0;3.0543,.225,0;1.1236,-1.3417,0;5.9206,-5.9695,0;9.6121,5.3925,0;.4174,9.2361,0;-.5894,13.3301,0;5.1519,-7.9658,0;12.1979,5.1913,0;-1.6852,9.63,0;1.7889,5.6461,0;1.8525,.6702,0;7.5586,-5.0494,0;8.1382,3.2554,0;10.503,-2.8713,0;-1.4777,10.6973,0;-2.0716,4.401,0;4.2431,6.9574,0;5.0465,3.9749,0;8.2127,-4.4229,0;.9695,6.025,0;6.787,-.379,0;3.0654,2.1037,0;1.2405,9.6127,0;1.2132,2.441,0;9.5113,1.61,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.5572,10.9306,0;5.454,-.0462,0;9.6457,-3.1152,0;-1.36,.5838,0;2.3942,12.3407,0;4.0359,-.1081,0;7.74,-2.755,0;-.321,-.3833,0;6.1169,-6.9873,0;11.0539,4.4299,0;-.5479,8.8585,0;1.0721,4.2945,0;1.0939,12.9097,0;6.8726,-8.1889,0;12.09,3.4597,0;-1.5926,7.8975,0;2.753,5.2617,0;3.2684,1.0859,0;7.4634,-1.9768,0;1.0376,.0273,0;6.7746,-5.7295,0;9.694,4.0232,0;1.1273,7.8813,0;1.067,3.4686,0;7.689,-8.3442,0;12.0873,2.6286,0;-.0515,12.0629,0;-1.5973,7.0664,0;3.7924,4.2878,0;3.9236,2.3507,0;8.1223,-.7138,0;10.3067,-1.8535,0;2.0178,10.2984,0;6.1113,1.2174,0;1.3597,1.4149,0;8.6853,-6.0908,0;9.3678,2.6366,0;1.1222,7.0503,0;2.1047,2.4928,0;3.4645,10.3085,0;4.4645,10.3025,0;3.9615,9.8055,0;2.6028,-2.3556,0;3.5391,-2.7068,0;2.8953,-2.9993,0;10.5621,-4.9019,0;10.401,-3.915,0;10.975,-4.3279,0;9.1096,-9.2073,0;9.6248,-8.3502,0;9.7957,-9.0364,0;12.6647,1.0699,0;11.7253,.7269,0;12.3665,.4287,0;-.8507,11.623,0;-.361,10.7511,0;-2.1884,5.5129,0;-1.2522,5.1616,0;3.4304,6.1895,0;4.3698,5.8466,0;5.17,2.8637,0;4.2316,3.2094,0;8.6942,.8469,0;9.6315,.4985,0;3.1105,12.3106,0;4.7262,-1.8171,0;8.3682,-3.8759,0;-1.9551,-1.2359,0;2.352,14.2534,0;2.7356,.6103,0;.9521,-1.8113,0;5.4271,-6.05,0;9.7849,5.8616,0;.2487,9.7068,0;-.585,13.83,0;4.9736,-8.4329,0;12.6904,5.2776,0;-2.1769,9.7207,0;1.9604,6.1157,0;2.0239,1.1399,0;7.2421,-4.6623,0;7.8183,3.6397,0;10.9965,-2.7908,0;-1.9078,10.9525,0;-2.5648,4.319,0;3.922,7.3407,0;5.5393,4.0598,0;
DuplicatesChEBI192257
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192257.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192257.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192257.sdf