CompChem-Database: details for selected entry

ChEBI192280 (105915)

FormulaC49H82N4O35
MW1287.19
InChIKeySHZBMQOVOABKEO-LECDDFFLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms88
Number_Rings7
Number_Bonds176
Rotat_Bonds44
Unbranched_Chain2
Chiral_Centers34
ONatoms39
HB_Donor22
HB_Acceptor22
OpenEye_HB_Donors22
OpenEye_HB_Acceptors35
Lipinski_HB_Donors22
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-13.52
logP-13.4983
PSA600.53
MR269.883
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1484.14828
PM7_Total_Energy_ev-18205.13257
PM7_Electronic_Energy_ev-277724.34078
PM7_Dipole_Debye10.95023
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.576
PM7_LUMO_Energy_ev0.327
PM7_COSMO_Area_square_ang1021.29
PM7_COSMO_Volue_cubic_ang1434.74
PM7_Electron_Affinity_ev-0.327
PM7_Ionization_Energy_ev9.576
PM7_Energy_Gap_ev9.903
PM7_Global_Hardness_ev4.9515
PM7_Global_Softness_ev0.20195900232252853
PM7_Chemical_Potential_ev-4.6245
PM7_Electronigativity_ev4.6245
PM7_Back_Donation_Energy_ev-1.237875
PM7_Electrophilicity_ev2.159547637079673
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-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-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-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(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)OC7C(C(C(CO7)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)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]1NC(=O)C)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C49H82N4O35/c1-12(60)50-23-32(70)37(20(8-57)77-43(23)75)83-45-25(52-14(3)62)34(72)39(22(10-59)81-45)85-49-42(88-47-36(74)27(65)16(64)11-76-47)40(30(68)19(7-56)80-49)86-48-41(35(73)29(67)18(6-55)79-48)87-46-26(53-15(4)63)33(71)38(21(9-58)82-46)84-44-24(51-13(2)61)31(69)28(66)17(5-54)78-44/h16-49,54-59,64-75H,5-11H2,1-4H3,(H,50,60)(H,51,61)(H,52,62)(H,53,63)/f/h50-53H
InChI_3D1S/C49H82N4O35/c1-12(60)50-23-32(70)37(20(8-57)77-43(23)75)83-45-25(52-14(3)62)34(72)39(22(10-59)81-45)85-49-42(88-47-36(74)27(65)16(64)11-76-47)40(30(68)19(7-56)80-49)86-48-41(35(73)29(67)18(6-55)79-48)87-46-26(53-15(4)63)33(71)38(21(9-58)82-46)84-44-24(51-13(2)61)31(69)28(66)17(5-54)78-44/h16-49,54-59,64-75H,5-11H2,1-4H3,(H,50,60)(H,51,61)(H,52,62)(H,53,63)/t16-,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+/m1/s1
AuxInfo1/1/N:40,41,42,43,44,45,46,47,48,49,5,1,2,3,4,10,27,28,29,30,31,32,6,7,8,9,15,18,19,20,12,11,14,13,16,24,21,22,23,17,25,26,33,34,35,36,37,38,39,50,51,52,53,77,78,79,80,81,82,54,55,56,57,65,70,72,73,74,67,66,69,68,71,75,76,58,62,59,60,61,64,63,84,85,86,83,87,88/F:m/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6;s7;s8;s9;s10;;;s12;s16;s17;s11;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s6;s7;s8;s9;s24;s25;s26;s1;s2;s3;s4;s27;s28;s29;s30;s31;s32;s1s6;s2s7;s3s8;s4s9;d1;d2;d3;d4;s5s37;s27s34;s28s38;s29s39;s30s33;s31s36;s32s35;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s24;s33;s44;s45;s46;s47;s48;s49;s17s38;s21s35;s22s34;s23s39;s25s36;s26s37;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;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;/rC:-10.1103,3.0511,0;11.9956,9.3959,0;-4.6799,3.3755,0;9.0497,5.1255,0;-.8675,1.5027,0;-8.5359,4.8769,0;9.8906,10.5711,0;-3.3552,4.4914,0;6.9412,6.2946,0;-.8675,.4975,0;-7.6669,4.382,0;10.7581,11.0685,0;-2.4877,3.9939,0;7.8073,6.7945,0;;4.869,2.5119,0;2.7218,5.5517,0;10.7669,12.0685,0;4.0044,2.0094,0;2.3871,6.494,0;-6.8009,4.882,0;7.8131,7.7946,0;-1.6202,4.4914,0;.8675,.4975,0;4.8719,3.5119,0;2.0775,4.7869,0;9.8993,12.5762,0;3.1339,2.512,0;1.3981,6.6734,0;-6.8038,5.8872,0;6.9441,8.2997,0;-1.6202,5.4966,0;-8.5388,5.8821,0;9.023,11.0788,0;-3.3552,5.4966,0;6.0722,6.7997,0;.8675,1.5027,0;4.0014,4.0145,0;1.0884,4.9663,0;-10.4478,2.1098,0;12.6354,8.6273,0;-5.0201,2.4351,0;9.6917,4.3588,0;8.7876,13.9278,0;2.7937,1.5716,0;2.0079,8.3137,0;-6.2036,7.5311,0;5.8284,9.648,0;-1.0152,7.1387,0;-9.1264,3.2296,0;11.0102,9.2261,0;-3.6954,3.551,0;8.0647,4.9528,0;-10.7568,3.814,0;12.3414,10.3342,0;-5.3242,4.1403,0;9.3927,6.0649,0;0,2.0104,0;9.023,12.0839,0;3.1279,3.5171,0;.7437,5.9105,0;-7.6728,6.3924,0;6.0692,7.8048,0;-2.4877,6.0043,0;-1.4629,-1.1481,0;-7.0226,3.6172,0;12.4836,11.3606,0;-1.8457,3.2272,0;8.7928,6.9643,0;.642,-.7667,0;5.854,2.6846,0;11.3766,13.7088,0;5.1319,.671,0;4.1126,6.7861,0;1.4629,-1.1481,0;-10.2607,5.5698,0;8.1524,14.7001,0;2.4535,.6313,0;2.3564,9.2511,0;-5.8607,8.4704,0;5.1909,10.4184,0;-.6695,8.077,0;3.3616,4.7831,0;-5.0781,5.1893,0;8.4181,9.4367,0;.1035,4.7936,0;5.472,5.1558,0;1.4725,3.1448,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.0286,4.9618,0;9.5673,10.1896,0;-3.8477,4.5777,0;6.6191,5.9122,0;-1.36,.5838,0;-7.9868,3.9977,0;10.9268,10.5978,0;-2.8088,3.6105,0;7.9774,6.3244,0;-.321,-.3833,0;5.0405,2.0422,0;3.1563,5.7991,0;11.2586,11.9779,0;3.6834,1.6261,0;2.3901,6.994,0;-6.6294,4.4124,0;8.3051,7.7053,0;-1.4501,4.0212,0;1.36,.5838,0;5.3641,3.4242,0;2.5098,4.5356,0;10.2237,12.9567,0;2.6411,2.5969,0;.9673,6.9273,0;-6.3113,5.8009,0;7.2673,8.6811,0;-1.128,5.4088,0;-8.713,6.3508,0;8.5308,11.1666,0;-3.5281,5.9657,0;5.5797,6.886,0;1.3597,1.4149,0;4.3235,4.3969,0;1.087,4.4663,0;-10.9184,2.2785,0;-9.9771,1.9411,0;-10.6165,1.6391,0;13.0197,8.9472,0;12.2511,8.3074,0;12.9553,8.243,0;-5.4903,2.6052,0;-4.5499,2.265,0;-5.1902,1.9649,0;9.3084,4.0378,0;10.0751,4.6798,0;10.0128,3.9755,0;8.4015,13.6101,0;9.1738,14.2454,0;3.2639,1.4015,0;2.3235,1.7417,0;2.4766,8.1395,0;1.5392,8.488,0;-6.6733,7.7026,0;-5.734,7.3596,0;5.4432,9.3292,0;6.2136,9.9667,0;-1.4844,7.3115,0;-.5461,6.9658,0;-8.8031,2.8481,0;10.8373,8.7569,0;-3.3733,3.1686,0;7.8933,4.4832,0;-1.9551,-1.2359,0;-7.1927,3.147,0;12.6578,11.8293,0;-2.0172,2.7575,0;8.9656,7.4335,0;.4706,-1.2363,0;6.175,2.3013,0;11.8696,13.7923,0;4.9618,.2008,0;4.2868,7.2548,0;1.9551,-1.2359,0;-10.584,5.9513,0;7.6591,14.6181,0;2.7757,.2489,0;2.8494,9.3345,0;-6.1817,8.8538,0;4.6979,10.335,0;-.9894,8.4613,0;
DuplicatesChEBI192280
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192280.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192280.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192280.sdf