CompChem-Database: details for selected entry

ChEBI192283 (105918)

FormulaC71H118N6O50
MW1855.72
InChIKeyZPWQEKGCLWHJJE-OONSLGDENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms245
Number_Heavy_Atoms127
Number_Rings10
Number_Bonds254
Rotat_Bonds64
Unbranched_Chain2
Chiral_Centers49
ONatoms56
HB_Donor31
HB_Acceptor31
OpenEye_HB_Donors31
OpenEye_HB_Acceptors50
Lipinski_HB_Donors31
Lipinski_HB_Acceptors56
Lipinski_Violations3
XLogP30
XLogP-19.26
logP-18.9563
PSA855.72
MR389.941
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2164.41354
PM7_Total_Energy_ev-26195.48934
PM7_Electronic_Energy_ev-544054.26542
PM7_Dipole_Debye24.46854
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.051
PM7_LUMO_Energy_ev0.279
PM7_COSMO_Area_square_ang1199.17
PM7_COSMO_Volue_cubic_ang2073.99
PM7_Electron_Affinity_ev-0.279
PM7_Ionization_Energy_ev9.051
PM7_Energy_Gap_ev9.33
PM7_Global_Hardness_ev4.665
PM7_Global_Softness_ev0.21436227224008575
PM7_Chemical_Potential_ev-4.386
PM7_Electronigativity_ev4.386
PM7_Back_Donation_Energy_ev-1.16625
PM7_Electrophilicity_ev2.06184308681672
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-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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)NC(=O)C)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)NC(=O)C)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]2NC(=O)C)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]1NC(=O)C)O)O)O)O)O)O)NC(=O)C
InChI1/C71H118N6O50/c1-17(86)72-33-47(101)54(28(11-82)111-62(33)108)120-65-36(75-20(4)89)50(104)57(31(14-85)116-65)123-71-61(127-68-53(107)39(93)23(92)15-109-68)58(124-70-60(52(106)43(97)27(10-81)115-70)126-67-38(77-22(6)91)49(103)56(30(13-84)118-67)122-64-35(74-19(3)88)46(100)41(95)25(8-79)113-64)44(98)32(119-71)16-110-69-59(51(105)42(96)26(9-80)114-69)125-66-37(76-21(5)90)48(102)55(29(12-83)117-66)121-63-34(73-18(2)87)45(99)40(94)24(7-78)112-63/h23-71,78-85,92-108H,7-16H2,1-6H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,91)/f/h72-77H
InChI_3D1S/C71H118N6O50/c1-17(86)72-33-47(101)54(28(11-82)111-62(33)108)120-65-36(75-20(4)89)50(104)57(31(14-85)116-65)123-71-61(127-68-53(107)39(93)23(92)15-109-68)58(124-70-60(52(106)43(97)27(10-81)115-70)126-67-38(77-22(6)91)49(103)56(30(13-84)118-67)122-64-35(74-19(3)88)46(100)41(95)25(8-79)113-64)44(98)32(119-71)16-110-69-59(51(105)42(96)26(9-80)114-69)125-66-37(76-21(5)90)48(102)55(29(12-83)117-66)121-63-34(73-18(2)87)45(99)40(94)24(7-78)112-63/h23-71,78-85,92-108H,7-16H2,1-6H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,91)/t23-,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+,68+,69+,70-,71+/m1/s1
AuxInfo1/1/N:57,59,58,60,62,61,64,63,66,65,68,70,69,71,7,67,1,3,2,4,6,5,14,39,38,41,40,43,45,44,46,42,8,10,9,11,13,12,21,26,25,28,27,29,17,16,15,20,19,18,23,22,34,30,32,31,33,24,36,35,37,47,49,48,50,52,51,53,56,54,55,72,74,73,75,77,76,112,111,114,113,115,117,116,118,78,80,79,81,83,82,94,101,105,104,107,106,108,97,96,95,100,99,98,103,102,109,110,84,127,90,86,85,89,87,93,92,91,88,120,122,121,123,119,125,124,126/F:m/rA:245cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s8;s9;s10;s11;s12;s13;s14;;;;s16;s17;s22;s23;s24;s15;s19;s20;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s8;s9;s10;s11;s12;s13;s34;s35;s37;s36;s1;s2;s3;s4;s5;s6;s38;s39;s40;s41;s42;s43;s44;s45;s46;s1s8;s2s9;s3s10;s4s11;s5s12;s6s13;d1;d2;d3;d4;d5;d6;s7s53;s38s48;s39s49;s40s54;s42s55;s41s56;s43s47;s44s51;s45s52;s46s50;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s34;s47;s63;s64;s65;s66;s68;s69;s70;s71;s24s54;s30s50;s31s48;s32s49;s33s55;s35s51;s36s52;s37s53;s56s67;s7;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;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s76;s77;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;s113;s114;s115;s116;s117;s118;/rC:-10.6289,1.6436,0;11.9223,5.4265,0;-6.4588,13.0388,0;-5.4536,1.2627,0;8.9764,1.1561,0;-1.2888,12.6076,0;-.8675,1.5027,0;-9.0544,3.4694,0;9.8173,6.6017,0;-6.4311,10.6281,0;-3.8738,3.0839,0;6.8679,2.3251,0;-1.2541,10.1969,0;-.8675,.4975,0;-8.1855,2.9745,0;10.6848,7.0991,0;-7.2942,11.1332,0;-3.0063,2.5864,0;7.734,2.8251,0;-2.1186,10.6995,0;;5.3101,-.0484,0;3.0582,10.281,0;2.2033,4.1442,0;10.6936,8.0991,0;-8.166,10.6434,0;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;5.313,.9516,0;2.1892,9.7861,0;1.5589,3.3794,0;9.826,8.6068,0;-8.1749,9.6382,0;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;8.9497,7.1094,0;-6.4399,9.6229,0;-3.8738,4.0891,0;5.9988,2.8303,0;-1.26,9.1918,0;.8675,1.5027,0;4.4425,1.4542,0;.5699,3.5588,0;2.1863,8.7809,0;-10.9663,.7023,0;12.5621,4.6579,0;-6.1103,13.9762,0;-5.7938,.3223,0;9.6184,.3894,0;-.9431,13.5459,0;8.7143,9.9584,0;-8.7943,8.0015,0;2.9797,-1.694,0;5.645,9.078,0;1.4893,6.9062,0;-6.7222,6.1236,0;5.7551,5.6786,0;-3.6096,7.5634,0;-1.5338,5.7312,0;-9.645,1.8221,0;10.9369,5.2567,0;-5.8213,12.2684,0;-4.4692,1.4383,0;7.9914,.9834,0;-.6491,11.839,0;-11.2754,2.4065,0;12.2681,6.3648,0;-7.4448,12.872,0;-6.0979,2.0275,0;9.3194,2.0955,0;-2.2743,12.4378,0;0,2.0104,0;8.9497,8.1145,0;-7.3119,9.1229,0;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;12.4102,7.3912,0;-8.4059,12.4847,0;-2.3643,1.8197,0;8.7194,2.9949,0;-2.7562,11.4699,0;1.1236,-1.3417,0;6.2951,.1242,0;2.4184,11.0496,0;11.3033,9.7394,0;-9.8923,10.3563,0;5.573,-1.8894,0;4.5244,11.4248,0;3.594,5.3786,0;1.2077,-.4429,0;-10.7793,4.1623,0;8.0791,10.7307,0;-9.1483,7.0662,0;2.6395,-2.6344,0;6.6299,9.2507,0;-6.3793,7.0629,0;6.5255,6.3161,0;-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;9.494,6.2202,0;-5.9394,10.5374,0;-4.3663,3.1702,0;6.5457,1.9428,0;-.7621,10.1077,0;-1.36,.5838,0;-8.5054,2.5902,0;10.8535,6.6284,0;-6.9698,11.5137,0;-3.3273,2.203,0;7.904,2.355,0;-1.7954,11.081,0;-.321,-.3833,0;5.4815,-.5181,0;3.3803,10.6634,0;2.6377,4.3916,0;11.1853,8.0085,0;-8.332,11.115,0;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;5.8052,.8638,0;2.0205,10.2567,0;1.9912,3.1281,0;10.1504,8.9873,0;-8.6663,9.7303,0;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;8.4575,7.1972,0;-6.2712,9.1523,0;-4.0467,4.5582,0;5.5064,2.9166,0;-1.0899,8.7216,0;1.3597,1.4149,0;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;12.9464,4.9778,0;12.882,4.2736,0;12.1778,4.338,0;-5.6416,13.8019,0;-6.579,14.1504,0;-5.9361,14.4448,0;-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;9.1005,10.276,0;8.3282,9.6407,0;-9.2619,8.1785,0;-8.3267,7.8245,0;2.5095,-1.5239,0;3.4498,-1.8641,0;5.5586,9.5705,0;5.7313,8.5855,0;1.0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DuplicatesChEBI192283
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192283.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192283.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192283.sdf