CompChem-Database: details for selected entry

ChEBI32984_p0 (10450)

FormulaC60H100N6O42
MW1577.47
InChIKeyZIOILIBSCHTXHY-JHXPVADHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms208
Number_Heavy_Atoms108
Number_Rings8
Number_Bonds215
Rotat_Bonds55
Unbranched_Chain2
Chiral_Centers41
ONatoms48
HB_Donor27
HB_Acceptor27
OpenEye_HB_Donors28
OpenEye_HB_Acceptors42
Lipinski_HB_Donors27
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-18.19
logP-15.2685
PSA751.87
MR332.621
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1825.49998
PM7_Total_Energy_ev-22240.36605
PM7_Electronic_Energy_ev-387128.83285
PM7_Dipole_Debye7.89241
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.6
PM7_LUMO_Energy_ev0.256
PM7_COSMO_Area_square_ang1194.5
PM7_COSMO_Volue_cubic_ang1770.83
PM7_Electron_Affinity_ev-0.256
PM7_Ionization_Energy_ev9.6
PM7_Energy_Gap_ev9.856
PM7_Global_Hardness_ev4.928
PM7_Global_Softness_ev0.20292207792207792
PM7_Chemical_Potential_ev-4.672
PM7_Electronigativity_ev4.672
PM7_Back_Donation_Energy_ev-1.232
PM7_Electrophilicity_ev2.2146493506493505
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-4-hydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]amino]-2-amino-4-oxo-butanoic acid
SMILESC(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)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)NC(=O)C)NC(=O)C[C@@H](C(=O)O)N)[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(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/f/h62-66,92H
InChI_3D1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/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:51,47,49,48,50,52,54,53,56,55,59,57,58,31,1,3,2,4,60,33,32,35,34,38,36,37,5,7,9,8,10,21,20,19,23,22,24,13,12,11,14,15,17,16,27,28,26,25,18,30,29,39,6,41,40,42,44,43,46,45,61,62,64,63,65,66,98,97,100,99,101,67,69,68,70,71,91,90,89,93,92,94,84,83,82,85,86,88,87,95,96,72,81,107,108,74,73,76,75,79,78,80,77,103,104,102,106,105/E:(92,93)/F:51,47,49,48,50,52,54,53,56,55,59,57,58,31,1,3,2,4,60,33,32,35,34,38,36,37,5,7,9,8,10,21,20,19,23,22,24,13,12,11,14,15,17,16,27,28,26,25,18,30,29,39,6,41,40,42,44,43,46,45,61,62,64,63,65,66,98,97,100,99,101,67,69,68,70,71,91,90,89,93,92,94,84,83,82,85,86,88,87,95,96,81,72,107,108,74,73,76,75,79,78,80,77,103,104,102,106,105/rA:208cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s27;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;s31s44;s32s40;s33s41;s36s43;s34s45;s35s46;s38s42;s6;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s53;s54;s55;s56;s59;s18s45;s25s42;s26s43;s29s40;s30s41;s44s58;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;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;/rC:-2.4473,-1.3237,0;10.1242,-5.7432,0;14.3081,6.8393,0;3.6151,-2.4433,0;-3.2346,1.9602,0;-6.188,1.4335,0;-.8675,.4975,0;9.3637,-3.4554,0;12.7017,5.0415,0;3.5732,-.0328,0;;8.7127,-4.2145,0;13.6841,4.8543,0;4.4393,-.5328,0;2.4787,6.7278,0;12.7236,-2.2387,0;9.9748,7.3509,0;9.6534,1.0097,0;7.7287,-4.036,0;14.0186,3.912,0;1.4958,6.9121,0;13.3768,-1.4815,0;8.993,7.5409,0;9.3215,1.953,0;.8675,.4975,0;5.3082,-.0379,0;2.8161,5.7864,0;9.0068,.2468,0;11.7401,-2.0573,0;10.3067,6.4075,0;.8437,6.1471,0;7.3924,-3.0887,0;13.3642,3.1489,0;13.0432,-.5333,0;8.3364,6.7798,0;8.3329,2.1353,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;9.0273,-2.5082,0;12.0473,4.2785,0;3.5762,.9724,0;8.0183,.4291,0;2.1639,5.0215,0;11.4066,-1.109,0;9.65,5.6464,0;-3.0916,-.5589,0;10.7594,-6.5156,0;14.662,7.7745,0;3.2721,-3.3827,0;-.6821,5.2901,0;-4.2191,1.7846,0;6.7526,-2.3201,0;13.0158,2.2116,0;14.7704,-.2514,0;6.8056,5.9317,0;8.9476,3.7738,0;1.4725,3.1448,0;5.921,2.6076,0;-5.2035,1.609,0;-5.3791,2.5935,0;-1.4629,-1.1481,0;10.4754,-4.8069,0;13.3211,6.6782,0;2.9731,-1.6766,0;-2.5903,1.1954,0;-2.7875,-2.264,0;9.1377,-5.9072,0;14.941,6.0651,0;4.6001,-2.2707,0;-2.8944,2.9006,0;-6.8323,2.1982,0;0,2.0104,0;1.1744,5.198,0;8.04,-2.32,0;12.3752,3.3283,0;7.6763,1.3743,0;12.0564,-.3422,0;8.6615,5.8287,0;4.4452,1.4776,0;-6.5282,.4931,0;.642,-.7667,0;8.1028,-5.8548,0;15.4104,5.1413,0;5.0791,-1.3014,0;3.4647,6.8947,0;12.3723,-3.175,0;10.9618,7.5119,0;6.7427,-4.2028,0;15.1303,2.5604,0;2.1105,8.5506,0;14.4845,-2.8363,0;9.6172,9.1758,0;10.3079,2.117,0;3.9317,4.4381,0;8.6584,-.6905,0;5.984,-2.9599,0;12.6673,1.2743,0;15.7573,-.0904,0;5.9309,5.4471,0;6.2695,3.545,0;10.769,-.3386,0;1.8525,.6702,0;7.0328,.2593,0;10.0138,-2.3442,0;11.4143,5.0527,0;1.8182,4.0831,0;9.2988,4.7101,0;-1.36,.5838,0;9.7989,-3.2092,0;12.2716,5.2966,0;3.081,.055,0;-.321,-.3833,0;9.1435,-4.4683,0;13.6899,5.3543,0;4.1171,-.9152,0;2.4832,7.2278,0;13.1536,-2.4938,0;9.9822,7.8508,0;10.0886,1.2559,0;7.7257,-4.536,0;14.4539,4.1581,0;1.065,7.1659,0;13.8127,-1.2366,0;8.5637,7.7972,0;9.3259,2.453,0;1.0376,.0273,0;5.4769,-.5085,0;3.2506,6.0338,0;9.4384,-.0058,0;11.7357,-2.5573,0;10.7426,6.6524,0;.526,6.5333,0;6.9579,-3.3362,0;13.795,2.8951,0;13.0506,-.0333,0;8.021,7.1678,0;7.9029,2.3904,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;9.0332,-2.0082,0;11.6106,4.0349,0;3.4047,1.4421,0;8.0154,-.0709,0;2.5955,4.7689,0;10.9714,-1.3552,0;10.08,5.3913,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;10.3733,-6.8332,0;11.1456,-6.1979,0;11.077,-6.9017,0;15.1297,7.5976,0;14.1944,7.9515,0;14.839,8.2422,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;-4.3069,2.2769,0;-4.1313,1.2924,0;7.1369,-2.0003,0;6.4327,-1.9359,0;12.5471,2.3859,0;13.4844,2.0374,0;14.8509,-.7449,0;14.6899,.242,0;6.5633,6.3691,0;7.0479,5.4944,0;9.4157,3.5982,0;8.4794,3.9494,0;1.9417,2.9719,0;1.0033,3.3177,0;5.4523,2.7819,0;6.3897,2.4334,0;-5.1157,1.1168,0;-5.8493,2.7636,0;-4.9967,2.9156,0;-1.1407,-1.5305,0;10.9686,-4.725,0;13.0046,7.0653,0;2.4806,-1.763,0;-2.7604,.7252,0;-7.0204,.4053,0;.4706,-1.2363,0;7.6098,-5.9382,0;15.728,4.7551,0;4.9062,-1.7705,0;3.639,7.3633,0;12.6899,-3.5612,0;11.1388,7.9796,0;6.5685,-4.6715,0;15.6235,2.6424,0;1.7928,8.9367,0;14.978,-2.7558,0;9.3019,9.5638,0;10.4835,2.5852,0;4.4247,4.5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DuplicatesChEBI32984_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32984_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32984_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32984_p0.sdf