CompChem-Database: details for selected entry

ChEBI192762_s0 (106307)

FormulaC72H120N6O50
MW1869.75
InChIKeyQMYDNLFWDAWJLD-RDJBUYSLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms248
Number_Heavy_Atoms128
Number_Rings10
Number_Bonds257
Rotat_Bonds64
Unbranched_Chain2
Chiral_Centers50
ONatoms56
HB_Donor31
HB_Acceptor31
OpenEye_HB_Donors31
OpenEye_HB_Acceptors50
Lipinski_HB_Donors31
Lipinski_HB_Acceptors56
Lipinski_Violations3
XLogP30
XLogP-18.72
logP-18.5678
PSA855.72
MR394.748
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2177.57053
PM7_Total_Energy_ev-26346.41294
PM7_Electronic_Energy_ev-525871.77401
PM7_Dipole_Debye7.72675
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.605
PM7_LUMO_Energy_ev0.409
PM7_COSMO_Area_square_ang1330.39
PM7_COSMO_Volue_cubic_ang2100.11
PM7_Electron_Affinity_ev-0.409
PM7_Ionization_Energy_ev9.605
PM7_Energy_Gap_ev10.014
PM7_Global_Hardness_ev5.007
PM7_Global_Softness_ev0.19972039145196724
PM7_Chemical_Potential_ev-4.598
PM7_Electronigativity_ev4.598
PM7_Back_Donation_Energy_ev-1.25175
PM7_Electrophilicity_ev2.1112047134012384
OPENEYE_Name~{N}-[(2~{S},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-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-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]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-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)COC6C(C(C(C(O6)C)O)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)NC(=O)C)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@H]([C@H]([C@@H]2O)O[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)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[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
InChI1/C72H120N6O50/c1-17-39(92)51(104)54(107)69(112-17)110-16-32-59(124-65-35(75-20(4)88)46(99)41(94)25(9-80)115-65)50(103)38(78-23(7)91)68(121-32)127-61-52(105)42(95)26(10-81)116-71(61)111-15-31-44(97)60(55(108)70(120-31)125-58-30(14-85)118-66(36(49(58)102)76-21(5)89)122-56-28(12-83)113-63(109)33(47(56)100)73-18(2)86)126-72-62(53(106)43(96)27(11-82)117-72)128-67-37(77-22(6)90)48(101)57(29(13-84)119-67)123-64-34(74-19(3)87)45(98)40(93)24(8-79)114-64/h17,24-72,79-85,92-109H,8-16H2,1-7H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)/f/h73-78H
InChI_3D1S/C72H120N6O50/c1-17-39(92)51(104)54(107)69(112-17)110-16-32-59(124-65-35(75-20(4)88)46(99)41(94)25(9-80)115-65)50(103)38(78-23(7)91)68(121-32)127-61-52(105)42(95)26(10-81)116-71(61)111-15-31-44(97)60(55(108)70(120-31)125-58-30(14-85)118-66(36(49(58)102)76-21(5)89)122-56-28(12-83)113-63(109)33(47(56)100)73-18(2)86)126-72-62(53(106)43(96)27(11-82)117-72)128-67-37(77-22(6)90)48(101)57(29(13-84)119-67)123-64-34(74-19(3)87)45(98)40(93)24(8-79)114-64/h17,24-72,79-85,92-109H,8-16H2,1-7H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)/t17-,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-,72+/m0/s1
AuxInfo1/1/N:63,57,58,59,60,61,62,64,65,67,66,69,70,71,68,72,37,1,2,3,4,5,6,38,39,41,40,43,44,46,42,45,7,8,9,10,11,12,25,23,24,27,26,28,14,15,13,17,16,18,19,21,20,33,34,29,30,32,31,22,36,35,47,48,49,50,51,52,54,53,56,55,73,74,75,76,77,78,113,114,116,115,117,118,119,79,80,81,82,83,84,106,104,105,108,107,109,96,97,95,99,98,100,101,103,102,110,111,112,127,128,85,91,86,87,90,89,94,92,88,93,121,122,123,124,120,126,125/F:m/rA:248cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s9;s10;s11;s12;;;;;s14;s15;s19;s20;s21;s22;s13;s17;s18;s16;s19;s22;s20;s21;s25;s23;s24;s26;s27;s28;s29;s30;s31;s32;s7;s8;s9;s10;s11;s12;s34;s33;s35;s36;s1;s2;s3;s4;s5;s6;s37;s38;s39;s40;s41;s42;s43;s44;s46;s45;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;d1;d2;d3;d4;d5;d6;s37s54;s38s48;s39s49;s42s53;s40s55;s41s56;s43s47;s44s51;s45s52;s46s50;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s33;s34;s47;s64;s65;s66;s67;s69;s70;s71;s22s55;s29s50;s30s48;s31s49;s32s53;s35s51;s36s52;s54s72;s56s68;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;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;s113;s114;s115;s116;s117;s118;s119;/rC:-2.4473,-1.3237,0;19.078,1.7972,0;8.0641,-12.2728,0;1.9881,-1.8493,0;14.8638,4.823,0;13.7236,-7.8246,0;-.8675,.4975,0;17.4929,-.0194,0;7.27,-9.9964,0;3.5732,-.0328,0;13.2735,3.011,0;11.9915,-7.8297,0;;18.4774,-.1949,0;6.6302,-10.765,0;4.4393,-.5328,0;14.2575,2.8326,0;11.3495,-8.5965,0;6.2495,-3.5226,0;11.0061,4.7198,0;12.629,-5.0592,0;9.7534,.4292,0;18.8231,-1.1333,0;5.6437,-10.601,0;5.6075,-4.2893,0;10.0226,4.9011,0;13.2755,-4.2963,0;9.7563,-.5708,0;.8675,.4975,0;14.6004,1.8932,0;10.3635,-8.4296,0;5.3082,-.0379,0;7.2355,-3.6895,0;8.8888,.9317,0;11.3463,3.7794,0;11.644,-4.8865,0;5.955,-5.2325,0;18.1778,-1.904,0;5.2934,-9.6588,0;9.3727,4.1342,0;12.9335,-3.351,0;8.8858,-1.0734,0;.8675,1.5027,0;13.9528,1.1245,0;10.016,-7.4863,0;5.3112,.9673,0;-.8675,1.5027,0;16.8476,-.7901,0;6.9197,-9.0542,0;3.5762,.9724,0;12.6258,2.2423,0;11.644,-6.8865,0;8.0183,.4291,0;7.583,-4.6327,0;10.6964,3.0125,0;11.302,-3.9413,0;-3.0916,-.5589,0;19.4209,2.7366,0;8.7106,-13.0357,0;1.6451,-2.7887,0;15.2095,5.7614,0;14.5881,-7.322,0;5.955,-6.2325,0;17.5873,-3.5514,0;4.1541,-8.3305,0;8.2571,5.4824,0;14.6581,-3.0539,0;10.0134,-2.4118,0;1.4725,3.1448,0;13.3575,-.5212,0;5.921,2.6076,0;8.8806,-6.1546,0;-1.4629,-1.1481,0;18.093,1.6245,0;8.4014,-11.3314,0;2.9731,-1.6766,0;13.8784,4.6532,0;12.856,-7.3272,0;-2.7875,-2.264,0;19.72,1.0306,0;7.0801,-12.4513,0;1.3461,-1.0826,0;15.5036,4.0545,0;13.7265,-8.8246,0;6.9445,-5.409,0;17.1867,-1.7363,0;5.9296,-8.8806,0;8.0124,-.576,0;9.7063,3.186,0;11.9451,-3.1687,0;0,2.0104,0;12.9622,1.2951,0;10.6545,-6.71,0;4.4452,1.4776,0;.642,-.7667,0;20.2002,.1123,0;6.0446,-12.4141,0;5.5589,-1.8778,0;15.2424,3.0053,0;12.8676,-9.467,0;6.84,-1.8752,0;11.9916,4.8896,0;13.4936,-5.5617,0;19.9506,-2.4717,0;3.9227,-10.9184,0;4.4799,-2.951,0;10.6323,6.5414,0;14.3952,-5.6412,0;11.4792,-.2635,0;8.2194,-3.511,0;7.7652,2.2733,0;-2.5903,1.1954,0;17.25,-4.4928,0;3.5031,-7.5714,0;7.6195,6.2528,0;15.6436,-2.8841,0;1.8182,4.0831,0;13.0174,-1.4616,0;6.2695,3.545,0;10.3535,2.0731,0;2.5912,.7997,0;15.724,.5516,0;8.6416,-8.7419,0;7.0328,.2593,0;11.9861,3.0108,0;11.644,-5.8865,0;8.2318,-5.3937,0;10.6577,-3.1765,0;-1.36,.5838,0;17.0599,.2306,0;7.7015,-9.7439,0;3.081,.055,0;12.8412,3.2623,0;12.3137,-8.2121,0;-.321,-.3833,0;18.4774,.3051,0;7.0647,-11.0125,0;4.1171,-.9152,0;14.2589,3.3326,0;11.1808,-9.0672,0;5.8157,-3.2739,0;11.009,5.2197,0;12.4575,-5.5289,0;10.2459,.3429,0;19.2554,-.8821,0;5.6481,-11.101,0;5.1752,-4.5406,0;9.5911,5.1536,0;13.7092,-4.0475,0;9.9278,-1.0405,0;1.0376,.0273,0;15.0334,2.1432,0;10.3664,-8.9295,0;5.4769,-.5085,0;7.2326,-3.1895,0;9.2109,1.3141,0;11.78,4.0281,0;11.1515,-4.9729,0;5.4627,-5.3203,0;18.6115,-2.1527,0;4.8626,-9.9126,0;8.9375,3.888,0;12.9365,-2.851,0;8.566,-1.4577,0;1.3597,1.4149,0;14.3858,.8745,0;9.5844,-7.7389,0;5.8031,.8781,0;-1.0404,1.9719,0;16.4138,-1.0388,0;6.9182,-8.5542,0;3.4047,1.4421,0;12.1914,1.9948,0;12.1362,-6.7987,0;7.8482,.8993,0;8.0145,-4.3802,0;11.1287,2.7612,0;10.869,-4.1913,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;19.8905,2.5651,0;18.9512,2.908,0;19.5923,3.2063,0;9.0921,-12.7124,0;8.3292,-13.3589,0;9.0339,-13.4171,0;1.1754,-2.6172,0;2.1148,-2.9601,0;1.4736,-3.2583,0;14.7403,5.9342,0;15.6787,5.5886,0;15.3823,6.2306,0;14.8394,-7.7543,0;14.3368,-6.8898,0;15.0204,-7.0708,0;5.455,-6.2325,0;6.455,-6.2325,0;5.955,-6.7325,0;18.058,-3.7201,0;17.1167,-3.3827,0;3.7746,-8.656,0;4.5337,-8.0049,0;7.8718,5.1637,0;8.6423,5.8012,0;14.743,-3.5466,0;14.5732,-2.5611,0;10.3958,-2.0896,0;9.631,-2.7339,0;1.9417,2.9719,0;1.0033,3.3177,0;12.8873,-.3511,0;13.8277,-.6913,0;5.4523,2.7819,0;6.3897,2.4334,0;9.2611,-5.8303,0;8.5001,-6.479,0;-1.1407,-1.5305,0;17.7719,2.0078,0;8.8934,-11.2422,0;3.2941,-2.06,0;13.5584,5.0374,0;12.8546,-6.8272,0;.4706,-1.2363,0;20.5224,-.2701,0;5.5529,-12.5048,0;5.3861,-2.347,0;15.5634,2.622,0;12.8691,-9.967,0;7.3319,-1.786,0;12.1644,5.3587,0;13.4921,-6.0617,0;20.4429,-2.3839,0;3.7554,-11.3895,0;3.9877,-3.0388,0;10.3135,6.9266,0;14.8879,-5.5563,0;11.8013,-.6459,0;8.3881,-3.0404,0;7.9366,2.743,0;-2.9125,1.5778,0;17.5732,-4.8742,0;3.0117,-7.6635,0;7.1265,6.1694,0;15.9635,-3.2683,0;1.4983,4.4674,0;12.5252,-1.5494,0;5.9507,3.9302,0;
DuplicatesChEBI192762_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192762_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192762_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192762_s0.sdf