CompChem-Database: details for selected entry

ChEBI192279 (105914)

FormulaC67H112N4O50
MW1773.62
InChIKeyAREXZHROGBQAEL-QFWVBYJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms233
Number_Heavy_Atoms121
Number_Rings10
Number_Bonds242
Rotat_Bonds62
Unbranched_Chain2
Chiral_Centers49
ONatoms54
HB_Donor31
HB_Acceptor31
OpenEye_HB_Donors31
OpenEye_HB_Acceptors50
Lipinski_HB_Donors31
Lipinski_HB_Acceptors54
Lipinski_Violations3
XLogP30
XLogP-18.4
logP-20.0257
PSA837.98
MR367.033
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2132.25068
PM7_Total_Energy_ev-25249.64164
PM7_Electronic_Energy_ev-473370.01629
PM7_Dipole_Debye20.81704
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.298
PM7_LUMO_Energy_ev0.343
PM7_COSMO_Area_square_ang1291.81
PM7_COSMO_Volue_cubic_ang1967.14
PM7_Electron_Affinity_ev-0.343
PM7_Ionization_Energy_ev9.298
PM7_Energy_Gap_ev9.641
PM7_Global_Hardness_ev4.8205
PM7_Global_Softness_ev0.20744736023234103
PM7_Chemical_Potential_ev-4.4775
PM7_Electronigativity_ev4.4775
PM7_Back_Donation_Energy_ev-1.205125
PM7_Electrophilicity_ev2.079452987241987
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~{S},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-6-[[(2~{S},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]oxymethyl]-5-hydroxy-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-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)NC(=O)C)OC1C(C(C(CO1)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]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)NC(=O)C
InChI1/C67H112N4O50/c1-15(80)68-29-39(91)50(24(9-76)105-58(29)102)114-59-30(69-16(2)81)42(94)53(27(12-79)110-59)117-67-57(121-62-47(99)33(85)19(84)13-103-62)54(118-66-56(46(98)37(89)23(8-75)109-66)120-61-32(71-18(4)83)41(93)52(26(11-78)112-61)116-64-49(101)44(96)35(87)21(6-73)107-64)38(90)28(113-67)14-104-65-55(45(97)36(88)22(7-74)108-65)119-60-31(70-17(3)82)40(92)51(25(10-77)111-60)115-63-48(100)43(95)34(86)20(5-72)106-63/h19-67,72-79,84-102H,5-14H2,1-4H3,(H,68,80)(H,69,81)(H,70,82)(H,71,83)/f/h68-71H
InChI_3D1S/C67H112N4O50/c1-15(80)68-29-39(91)50(24(9-76)105-58(29)102)114-59-30(69-16(2)81)42(94)53(27(12-79)110-59)117-67-57(121-62-47(99)33(85)19(84)13-103-62)54(118-66-56(46(98)37(89)23(8-75)109-66)120-61-32(71-18(4)83)41(93)52(26(11-78)112-61)116-64-49(101)44(96)35(87)21(6-73)107-64)38(90)28(113-67)14-104-65-55(45(97)36(88)22(7-74)108-65)119-60-31(70-17(3)82)40(92)51(25(10-77)111-60)115-63-48(100)43(95)34(86)20(5-72)106-63/h19-67,72-79,84-102H,5-14H2,1-4H3,(H,68,80)(H,69,81)(H,70,82)(H,71,83)/t19-,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-,54+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+/m1/s1
AuxInfo1/1/N:55,56,58,57,60,59,62,61,64,66,65,67,5,63,1,2,4,3,10,37,36,39,38,41,43,42,44,40,6,7,9,8,15,22,21,24,23,25,11,14,13,12,17,16,19,18,30,32,31,26,28,27,29,20,34,33,35,45,46,48,47,49,51,50,54,52,53,68,69,71,70,106,105,108,107,109,111,110,112,72,73,75,74,86,91,97,96,99,98,100,87,90,89,88,93,92,95,94,101,103,102,104,76,121,82,78,77,81,79,85,84,83,80,114,116,115,117,113,119,118,120/F:m/rA:233cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6;s7;s8;s9;s10;;;;;;s16;s17;s18;s19;s20;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s6;s7;s8;s9;s30;s31;s32;s33;s35;s34;s1;s2;s3;s4;s36;s37;s38;s39;s40;s41;s42;s43;s44;s1s6;s2s7;s3s8;s4s9;d1;d2;d3;d4;s5s49;s36s50;s37s51;s38s52;s40s53;s39s54;s41s45;s42s47;s43s48;s44s46;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s30;s31;s32;s45;s59;s60;s61;s62;s64;s65;s66;s67;s20s52;s26s46;s27s50;s28s51;s29s53;s33s47;s34s48;s35s49;s54s63;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s69;s70;s71;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;/rC:-10.6289,1.6436,0;-5.4536,1.2627,0;8.9764,1.1561,0;-1.2888,12.6076,0;-.8675,1.5027,0;-9.0544,3.4694,0;-3.8738,3.0839,0;6.8679,2.3251,0;-1.2541,10.1969,0;-.8675,.4975,0;-8.1855,2.9745,0;-3.0063,2.5864,0;7.734,2.8251,0;-2.1186,10.6995,0;;9.5579,7.9083,0;-7.4356,9.7531,0;5.3101,-.0484,0;3.0582,10.281,0;2.2033,4.1442,0;10.4254,7.4109,0;-7.4356,10.7531,0;4.4455,-.551,0;3.9242,9.781,0;1.8686,5.0865,0;-7.3194,3.4745,0;7.7398,3.8252,0;-2.989,10.2071,0;-2.1388,3.0839,0;.8675,.4975,0;8.6904,7.4108,0;-6.5724,9.248,0;5.313,.9516,0;2.1892,9.7861,0;1.5589,3.3794,0;10.4254,6.4057,0;-6.5636,11.2532,0;3.575,-.0484,0;3.9213,8.7758,0;.8795,5.2659,0;-7.3224,4.4797,0;6.8707,4.3303,0;-2.9949,9.2019,0;-2.1388,4.0891,0;-9.0574,4.4746,0;-3.8738,4.0891,0;5.9988,2.8303,0;-1.26,9.1918,0;.8675,1.5027,0;8.6904,6.4056,0;-5.7005,9.7481,0;4.4425,1.4542,0;.5699,3.5588,0;2.1863,8.7809,0;-10.9663,.7023,0;-5.7938,.3223,0;9.6184,.3894,0;-.9431,13.5459,0;11.0305,4.7636,0;-5.4401,12.5949,0;2.9797,-1.694,0;5.645,9.078,0;1.4893,6.9062,0;-6.9794,5.4191,0;5.7551,5.6786,0;-3.6096,7.5634,0;-1.5338,5.7312,0;-9.645,1.8221,0;-4.4692,1.4383,0;7.9914,.9834,0;-.6491,11.839,0;-11.2754,2.4065,0;-6.0979,2.0275,0;9.3194,2.0955,0;-2.2743,12.4378,0;0,2.0104,0;9.5579,5.8979,0;-5.6916,10.7532,0;3.569,.9567,0;.2251,4.503,0;3.0523,8.2706,0;-8.1914,4.9849,0;5.9959,3.8354,0;-2.1304,8.6892,0;-3.0063,4.5968,0;-1.4629,-1.1481,0;-7.5412,2.2097,0;-2.3643,1.8197,0;9.4585,3.1223,0;-3.2343,12.0478,0;1.1236,-1.3417,0;8.4343,9.25,0;-8.0405,8.1109,0;6.2951,.1242,0;2.4184,11.0496,0;11.0207,9.0565,0;-9.1593,10.4509,0;5.573,-1.8894,0;4.5244,11.4248,0;3.594,5.3786,0;1.2077,-.4429,0;6.9667,7.1085,0;-5.4528,7.9031,0;-10.7793,4.1623,0;11.3762,3.8253,0;-4.7981,13.3616,0;2.6395,-2.6344,0;6.6299,9.2507,0;-6.6365,6.3584,0;5.1176,6.449,0;-3.9608,6.6271,0;-1.1881,6.6695,0;3.3229,2.7992,0;-5.5966,3.7818,0;8.3447,5.4673,0;-4.7145,9.915,0;-.4151,3.3861,0;5.6559,1.8909,0;.4646,9.4889,0;1.2132,2.441,0;1.8378,7.8436,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.5472,3.5543,0;-4.3663,3.1702,0;6.5457,1.9428,0;-.7621,10.1077,0;-1.36,.5838,0;-8.5054,2.5902,0;-3.3273,2.203,0;7.904,2.355,0;-1.7954,11.081,0;-.321,-.3833,0;9.8789,8.2917,0;-7.9278,9.8409,0;5.4815,-.5181,0;3.3803,10.6634,0;2.6377,4.3916,0;10.9179,7.3245,0;-7.6057,11.2233,0;4.1245,-.9343,0;4.4164,9.6932,0;1.8715,5.5865,0;-7.148,3.0048,0;8.2318,3.7359,0;-3.1564,10.6783,0;-1.9687,2.6137,0;1.36,.5838,0;8.5203,7.881,0;-6.8957,8.8666,0;5.8052,.8638,0;2.0205,10.2567,0;1.9912,3.1281,0;10.9177,6.4935,0;-6.8846,11.6365,0;3.0822,.0365,0;4.0927,8.3061,0;.4487,5.5197,0;-6.8299,4.3934,0;7.194,4.7117,0;-3.4866,9.2926,0;-1.6466,4.0013,0;-9.2316,4.9433,0;-4.0467,4.5582,0;5.5064,2.9166,0;-1.0899,8.7216,0;1.3597,1.4149,0;8.1982,6.4934,0;-5.5317,9.2774,0;4.7646,1.8366,0;.5684,3.0588,0;1.6943,8.8701,0;-11.437,.871,0;-10.4957,.5336,0;-11.1351,.2316,0;-6.264,.4924,0;-5.3237,.1522,0;-5.9639,-.1478,0;9.2351,.0684,0;10.0018,.7104,0;9.9394,.0061,0;-.4739,13.3731,0;-1.4123,13.7188,0;-.7703,14.0151,0;11.4996,4.9365,0;10.5613,4.5907,0;-5.8234,12.9159,0;-5.0567,12.2739,0;3.4498,-1.8641,0;2.5095,-1.5239,0;5.5586,9.5705,0;5.7313,8.5855,0;1.0207,7.0805,0;1.958,6.732,0;-6.5098,5.2476,0;-7.4491,5.5905,0;5.3699,5.3598,0;6.1403,5.9973,0;-3.1414,7.3878,0;-4.0777,7.739,0;-2.003,5.904,0;-1.0646,5.5583,0;-9.3217,1.4406,0;-4.147,1.0559,0;7.82,.5138,0;-.1563,11.9239,0;-1.9551,-1.2359,0;-7.7113,1.7395,0;-2.5357,1.35,0;9.6314,3.5915,0;-3.7273,11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DuplicatesChEBI192279
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192279.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192279.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192279.sdf