CompChem-Database: details for selected entry

ChEBI177701_p0 (93960)

FormulaC73H129N3O31
MW1544.82
InChIKeyGKNKBTFUDIUEPH-WXZVTAGKNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms236
Number_Heavy_Atoms107
Number_Rings5
Number_Bonds240
Rotat_Bonds71
Unbranched_Chain17
Chiral_Centers28
ONatoms34
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors30
Lipinski_HB_Donors20
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP1.92
logP-0.0937
PSA540.58
MR381.761
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1461.78673
PM7_Total_Energy_ev-20423.16073
PM7_Electronic_Energy_ev-396203.96647
PM7_Dipole_Debye12.33493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.399
PM7_LUMO_Energy_ev-0.198
PM7_COSMO_Area_square_ang1150.77
PM7_COSMO_Volue_cubic_ang1984.98
PM7_Electron_Affinity_ev0.198
PM7_Ionization_Energy_ev9.399
PM7_Energy_Gap_ev9.201
PM7_Global_Hardness_ev4.6005
PM7_Global_Softness_ev0.2173676774263667
PM7_Chemical_Potential_ev-4.7985
PM7_Electronigativity_ev4.7985
PM7_Back_Donation_Energy_ev-1.150125
PM7_Electrophilicity_ev2.502510841212912
OPENEYE_Name(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(~{Z},2~{R},3~{S})-3-hydroxy-2-[[(~{Z})-octadec-9-enoyl]amino]octadec-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{S},2~{S})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCC/C=C[C@@H]([C@H](NC(=O)CCCCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@H](O1)[C@H]([C@H](CO)O)O)NC(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C73H129N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h19-20,31,33,44-51,53-71,77-81,84-86,88-95H,5-18,21-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/f/h74-76,96H
InChI_3D1S/C73H129N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h19-20,31,33,44-51,53-71,77-81,84-86,88-95H,5-18,21-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b20-19-,33-31-/t44-,45+,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71+,73+/m1/s1
AuxInfo1/1/N:36,37,34,35,46,47,52,53,58,59,61,63,55,65,49,67,39,66,2,1,64,38,62,48,56,54,50,60,40,57,3,51,4,41,9,69,43,42,44,45,68,6,7,72,70,12,73,26,25,27,28,8,10,11,71,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,74,75,76,99,96,95,97,98,78,79,100,87,102,80,101,91,90,88,89,92,93,94,77,86,107,81,82,84,83,105,104,103,85,106/E:(96,97)/F:36,37,34,35,46,47,52,53,58,59,61,63,55,65,49,67,39,66,2,1,64,38,62,48,56,54,50,60,40,57,3,51,4,41,9,69,43,42,44,45,68,6,7,72,70,12,73,26,25,27,28,8,10,11,71,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,74,75,76,99,96,95,97,98,78,79,100,87,102,80,101,91,90,88,89,92,93,94,86,77,107,81,82,84,83,105,104,103,85,106/rA:236cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s9s10;s11;;;;s13;s14;s15;s16;s14;s15;s16;s10;s17;s18;s19;s20;s11;s21;s23;s22;s5s9;s6;s7;;;s1;s2;s3;s8;s25;s26;s27;s28;s36;s37;s38;s39;s40;s41;s46;s47;s48;s49;s50;s51;s52;s53;s54s57;s55s58;s56;s59;s62;s63;s64;s65s66;;;s4;s24;s68s70;s69s71;s6s10;s7s11;s8s72;d5;d6;d7;d8;s25s29;s26s30;s28s31;s27s32;s24s33;s5;s12;s14;s15;s17;s18;s21;s22;s23;s42;s43;s44;s45;s69;s70;s71;s73;s13s30;s20s29;s19s31;s16s33;s32s68;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;/rC:-2.3965,16.7086,0;-2.2181,17.6925,0;6.3664,13.6943,0;6.7039,12.7529,0;-1.852,1.3271,0;3.2333,.0331,0;-7.2032,5.4256,0;3.7065,11.5363,0;-.8675,.4975,0;.8675,.4975,0;-5.6075,3.6183,0;;-6.591,3.437,0;-11.0362,3.9041,0;1.6561,7.2523,0;-2.0775,4.7869,0;-6.9312,2.4966,0;-11.0391,2.9041,0;1.0118,8.0171,0;-2.7263,5.5479,0;-10.1715,4.4066,0;2.6416,7.4221,0;-1.093,4.9625,0;.8675,1.5027,0;-6.2813,1.7298,0;-10.1686,2.4015,0;1.3565,8.9613,0;-2.3871,6.4942,0;-4.9576,2.8514,0;-9.301,3.904,0;-.7538,5.9088,0;2.9863,8.3664,0;-.8675,1.5027,0;2.8903,-.9063,0;-7.5516,6.363,0;1.5448,23.6793,0;14.7714,23.6118,0;-1.6336,16.062,0;-2.9809,18.3391,0;7.013,14.4572,0;2.9437,12.1828,0;-5.6812,.0858,0;-11.2961,1.0631,0;1.3535,9.9613,0;-2.4026,8.2441,0;.8983,22.9164,0;14.1249,22.8489,0;-.8708,15.4155,0;-2.3344,19.1019,0;7.6595,15.2201,0;2.1808,12.8294,0;.2517,22.1535,0;13.4783,22.086,0;-.1079,14.769,0;-1.6879,19.8648,0;8.3061,15.983,0;1.4179,13.4759,0;-.3948,21.3906,0;12.8318,21.3232,0;.655,14.1224,0;-1.0413,20.6277,0;8.9526,16.7458,0;12.1853,20.5603,0;9.5991,17.5087,0;11.5387,19.7974,0;10.2457,18.2716,0;10.8922,19.0345,0;4.7643,10.4643,0;3.3492,2.4534,0;6.0573,11.9901,0;1.4725,3.1448,0;5.4108,11.2272,0;2.4108,2.7991,0;2.5912,.7997,0;-6.2172,5.2587,0;4.6479,11.8737,0;-2.4963,2.0919,0;4.2182,.2057,0;-7.8407,4.6552,0;3.5281,10.5524,0;-5.2912,1.9033,0;-9.2951,2.8989,0;-1.3992,6.6794,0;2.3455,9.1408,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-11.6362,5.548,0;1.9963,6.3119,0;-8.0508,1.1517,0;-12.7619,3.2114,0;-9.0479,5.7482,0;4.3644,7.1149,0;-.1075,4.7927,0;-5.3383,-.8535,0;-11.9405,.2984,0;1.3506,10.9613,0;-2.4114,9.2441,0;4.2875,2.1077,0;6.8202,11.3435,0;1.8182,4.0831,0;2.7566,3.7374,0;-8.3156,3.7342,0;-3.842,4.1997,0;-.1118,6.6754,0;-1.4725,3.1448,0;4.1177,9.7014,0;-2.8672,16.5399,0;-1.7474,17.8612,0;5.8745,13.7835,0;7.1958,12.6637,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-5.176,3.8708,0;-.321,-.3833,0;-6.5939,3.937,0;-11.5287,3.8178,0;1.2231,7.0023,0;-2.509,4.5344,0;-7.3649,2.7454,0;-11.2106,2.4344,0;.5788,8.2671,0;-3.1607,5.7954,0;-10.4937,4.789,0;2.6401,6.9221,0;-1.0915,4.4625,0;1.3597,1.4149,0;-6.7136,1.4785,0;-9.8487,2.0172,0;.864,9.0477,0;-2.8801,6.5776,0;-4.5224,2.6053,0;-9.1309,4.3742,0;-.3201,5.66,0;3.4186,8.1151,0;3.36,-1.0778,0;2.4206,-.7348,0;2.7189,-1.376,0;-8.0203,6.1888,0;-7.0829,6.5372,0;-7.7258,6.8316,0;1.1634,24.0025,0;1.9262,23.356,0;1.8681,24.0607,0;14.39,23.9351,0;15.1528,23.2885,0;15.0947,23.9932,0;-1.3104,16.4435,0;-1.9569,15.6806,0;-3.3624,18.6623,0;-3.3042,17.9576,0;7.3944,14.1339,0;6.6315,14.7805,0;2.6204,11.8014,0;3.2669,12.5643,0;-5.2115,.2573,0;-6.1509,-.0856,0;-11.6785,1.3853,0;-10.9138,.741,0;.8535,9.9599,0;1.8535,9.9628,0;-1.9026,8.2485,0;-2.9025,8.2397,0;1.2797,22.5931,0;.5168,23.2396,0;14.5063,22.5257,0;13.7434,23.1722,0;-.5475,15.797,0;-1.194,15.0341,0;-2.7159,19.4252,0;-1.953,18.7787,0;8.041,14.8968,0;7.2781,15.5433,0;1.8575,12.4479,0;2.504,13.2108,0;.6332,21.8302,0;-.1297,22.4767,0;13.8598,21.7628,0;13.0969,22.4093,0;.2154,15.1504,0;-.4311,14.3875,0;-2.0693,20.1881,0;-1.3064,19.5416,0;8.6875,15.6597,0;7.9246,16.3062,0;1.0946,13.0945,0;1.7412,13.8574,0;-.0134,21.0673,0;-.7762,21.7139,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DuplicatesChEBI177701_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177701_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177701_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177701_p0.sdf