CompChem-Database: details for selected entry

ChEBI32983_p7 (10449)

FormulaC60H100N6O42
MW1577.47
InChIKeyBHHWCYHEEOCEOF-DBQZTTCUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms209
Number_Heavy_Atoms108
Number_Rings8
Number_Bonds216
Rotat_Bonds55
Unbranched_Chain2
Chiral_Centers41
ONatoms48
HB_Donor27
HB_Acceptor27
OpenEye_HB_Donors28
OpenEye_HB_Acceptors42
Lipinski_HB_Donors26
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-17.82
logP-16.6856
PSA753.49
MR333.878
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1796.82655
PM7_Total_Energy_ev-22239.20938
PM7_Electronic_Energy_ev-394929.99368
PM7_Dipole_Debye16.58466
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.596
PM7_LUMO_Energy_ev-0.304
PM7_COSMO_Area_square_ang1161.14
PM7_COSMO_Volue_cubic_ang1764.79
PM7_Electron_Affinity_ev0.304
PM7_Ionization_Energy_ev9.596
PM7_Energy_Gap_ev9.292
PM7_Global_Hardness_ev4.646
PM7_Global_Softness_ev0.2152389151958674
PM7_Chemical_Potential_ev-4.95
PM7_Electronigativity_ev4.95
PM7_Back_Donation_Energy_ev-1.1615
PM7_Electrophilicity_ev2.6369457597933708
OPENEYE_Name(2~{S})-4-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-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-4,5-dihydroxy-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-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]amino]-2-azaniumyl-4-oxo-butanoate
SMILESC(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)[O-])[NH3+])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)O)O)NC(=O)C)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)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)NC(=O)C[C@@H](C(=O)O)[NH3+])[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)O)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)O)O)O)O)NC(=O)C
InChI1/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/f/h61-66H
InChI_3D1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/p+1/t14-,19-,20+,21+,22+,23+,24+,25+,26+,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+,54-,55-,56-,57-,58-,59-,60+/m0/s1
AuxInfo1/1/N:51,49,48,50,47,52,54,53,56,55,59,58,57,31,3,2,4,1,60,33,32,35,34,38,37,36,5,9,8,10,7,21,20,19,23,22,24,13,12,14,15,17,16,27,28,26,25,11,18,30,29,39,6,41,40,42,43,44,46,45,61,64,63,65,62,66,97,96,99,98,101,100,69,68,70,67,71,90,89,88,92,91,93,83,82,84,85,87,86,94,95,72,81,108,74,73,76,75,79,78,80,77,105,104,102,103,107,106/E:(92,93)/F:m/E:m/rA:208cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOOOOOO-OOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s9;s10;;;;;s12;s13;s15;s16;s17;s18;s11;s14;s15;s18;s16;s17;s21;s19;s20;s22;s23;s24;s25;s26;s7;s8;s9;s10;s27;s28;s29;s30;s1;s2;s3;s4;s31;s5;s32;s33;s34;s35;s36;s37;s38;s6s52;s60;s1s7;s2s8;s3s9;s4s10;s5s39;d1;d2;d3;d4;d5;d6;s37s39;s31s43;s32s40;s33s41;s36s44;s34s45;s35s46;s38s42;s6;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s53;s54;s55;s56;s58;s59;s11s43;s18s45;s25s42;s26s44;s29s40;s30s41;s46s57;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;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s61;s62;s63;s64;s65;s66;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s61;/rC:-2.4473,-1.3237,0;5.9726,9.2495,0;14.9251,-1.023,0;.8657,2.381,0;-3.2346,1.9602,0;-5.3791,2.5935,0;-.8675,.4975,0;6.0358,6.8395,0;12.8029,.121,0;2.4927,1.7871,0;;5.1654,7.3318,0;13.663,.6312,0;3.137,2.552,0;2.6377,-3.6084,0;10.3468,6.9744,0;11.0244,-2.9783,0;8.5649,2.8753,0;4.3009,6.8292,0;13.6571,1.6312,0;1.7746,-4.1135,0;11.2187,6.4846,0;10.1658,-3.491,0;8.5737,1.8753,0;.8675,.4975,0;4.1225,2.3822,0;2.6376,-2.6083,0;7.6973,3.3728,0;9.4837,6.4693,0;11.0155,-1.9783,0;.9026,-3.6135,0;4.3068,5.824,0;12.7821,2.1261,0;11.2276,5.4795,0;9.2894,-2.9987,0;7.7061,1.3676,0;.8675,1.5027,0;4.4672,1.4379,0;-.8675,1.5027,0;6.0418,5.8343,0;11.928,.6159,0;2.8375,.8429,0;1.7656,-2.1083,0;6.8298,2.865,0;9.4926,5.4641,0;10.1391,-1.486,0;-3.0916,-.5589,0;6.3072,10.1919,0;15.5761,-1.7821,0;.2236,3.1477,0;-.8229,-3.3215,0;-4.2191,1.7846,0;3.9667,4.8836,0;12.1356,2.889,0;12.9476,5.802,0;7.5614,-2.722,0;8.8415,.0359,0;1.4725,3.1448,0;5.5987,.1029,0;-5.2035,1.609,0;-6.188,1.4335,0;-1.4629,-1.1481,0;6.6214,8.4886,0;13.9422,-1.2073,0;1.8506,2.5538,0;-2.5903,1.1954,0;-2.7875,-2.264,0;4.9892,9.0682,0;15.257,-.0797,0;.5228,1.4417,0;-2.8944,2.9006,0;-4.6143,3.2378,0;0,2.0104,0;.8937,-2.6083,0;5.1773,5.3214,0;11.9131,1.6209,0;6.8298,1.8599,0;10.3646,4.9641,0;9.2716,-1.9937,0;3.8265,.6635,0;-6.3195,2.9337,0;4.0339,8.6668,0;15.384,.9487,0;3.4771,3.4923,0;4.3605,-3.301,0;9.698,7.7354,0;12.0073,-2.794,0;3.3169,6.6506,0;14.2426,3.2804,0;2.906,-5.4485,0;11.7994,8.1355,0;11.309,-4.816,0;9.5571,2.0567,0;3.2329,-.9627,0;7.0507,4.1356,0;3.0263,5.2237,0;11.489,3.6518,0;13.9305,5.9863,0;6.574,-2.5638,0;1.8182,4.0831,0;6.2453,-.6599,0;1.1236,-1.3417,0;9.1553,4.5227,0;1.8525,.6702,0;5.8453,2.6894,0;7.7628,6.1518,0;11.5962,-.3274,0;9.4903,-.725,0;-1.36,.5838,0;6.5288,6.756,0;12.4853,-.2651,0;2.0597,1.5371,0;-.321,-.3833,0;5.4842,7.717,0;13.8387,.1631,0;2.704,2.802,0;2.8106,-4.0775,0;10.6644,7.3606,0;11.2014,-3.4459,0;9.0578,2.7919,0;4.128,7.2983,0;14.1501,1.5478,0;1.4547,-4.4978,0;11.7119,6.4027,0;9.8493,-3.8781,0;8.7479,1.4067,0;1.0376,.0273,0;4.121,2.8822,0;3.1301,-2.6947,0;8.0172,3.757,0;9.3095,6.9379,0;11.5087,-2.0602,0;.7339,-4.0841,0;3.8141,5.9089,0;13.1009,2.5113,0;11.4046,5.0119,0;9.1249,-3.4708,0;7.3885,.9814,0;1.3597,1.4149,0;4.8995,1.6892,0;-1.0404,1.9719,0;6.2175,5.3661,0;11.4345,.6964,0;2.836,.3429,0;2.0866,-1.725,0;6.6569,3.3342,0;8.9997,5.5475,0;10.4567,-1.0998,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;5.8361,10.3592,0;6.7784,10.0246,0;6.4746,10.6631,0;15.9557,-1.4566,0;15.1966,-2.1076,0;15.9016,-2.1616,0;-.1597,2.8267,0;.6069,3.4687,0;-.0974,3.531,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;-4.3069,2.2769,0;-4.1313,1.2924,0;3.7966,4.4134,0;4.4369,4.7135,0;11.7541,2.5657,0;12.517,3.2122,0;12.8554,6.2935,0;13.0398,5.3106,0;7.4823,-3.2157,0;7.6405,-2.2283,0;9.222,.3603,0;8.461,-.2885,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2173,-.2204,0;5.9801,.4262,0;-5.1157,1.1168,0;-6.1002,.9412,0;-6.2758,1.9257,0;-1.1407,-1.5305,0;7.1131,8.5793,0;13.7763,-1.679,0;2.0221,3.0235,0;-2.7604,.7252,0;3.5419,8.5775,0;15.5513,1.4199,0;3.155,3.8747,0;4.6827,-3.6834,0;9.8653,8.2066,0;12.3328,-3.1735,0;2.9937,7.032,0;14.7343,3.3711,0;2.7373,-5.9192,0;12.2908,8.2276,0;11.1444,-5.2881,0;9.8815,1.6762,0;3.7251,-.8749,0;6.5588,4.0464,0;2.9385,5.716,0;10.997,3.5626,0;14.0964,6.458,0;6.2587,-2.9519,0;1.4983,4.4674,0;6.0766,-1.1306,0;-6.6802,1.3457,0;
DuplicatesChEBI32983_p7;ChEBI58649
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32983_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32983_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32983_p7.sdf