CompChem-Database: details for selected entry

ChEBI177877_s0_p0 (94120)

FormulaC40H65N5O25
MW1015.97
InChIKeyBNPXKWLAEOGFQN-JAEFJCQYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms70
Number_Rings5
Number_Bonds139
Rotat_Bonds33
Unbranched_Chain2
Chiral_Centers25
ONatoms30
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors15
OpenEye_HB_Acceptors25
Lipinski_HB_Donors15
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-9.11
logP-7.7988
PSA447.94
MR220.826
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1065.03962
PM7_Total_Energy_ev-14104.53257
PM7_Electronic_Energy_ev-193721.5083
PM7_Dipole_Debye5.42937
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.348
PM7_LUMO_Energy_ev-0.266
PM7_COSMO_Area_square_ang809.7
PM7_COSMO_Volue_cubic_ang1163.04
PM7_Electron_Affinity_ev0.266
PM7_Ionization_Energy_ev9.348
PM7_Energy_Gap_ev9.082
PM7_Global_Hardness_ev4.541
PM7_Global_Softness_ev0.22021581149526537
PM7_Chemical_Potential_ev-4.807
PM7_Electronigativity_ev4.807
PM7_Back_Donation_Energy_ev-1.13525
PM7_Electrophilicity_ev2.5442907949790796
OPENEYE_Name(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-acetamido-2-[[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-formyl-4-hydroxy-tetrahydrofuran-2-yl]methoxy]-6-methyl-5-(methylamino)tetrahydropyran-4-yl]oxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC(=O)C1C(C(C(O1)COC2C(C(C(C(O2)C)NC)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)NC(=O)C)OC5C(C(C(C(O5)C(CO)O)O)O)O)O
Canonical_SMILESCN[C@@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1NC(=O)C)NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C)OC[C@H]1O[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C=O
InChI1/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/f/h42-45,60H
InChI_3D1S/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/t11-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,37+,38-,39+,40-/m1/s1
AuxInfo1/1/N:35,31,32,34,33,36,39,37,1,38,23,3,4,6,5,40,24,7,26,11,9,10,13,12,19,14,17,18,20,22,25,21,16,15,8,2,29,27,28,30,45,41,42,44,43,65,64,46,48,49,51,50,66,61,58,59,60,62,63,47,57,70,54,52,55,56,69,68,67,53/E:(60,61)/F:35,31,32,34,33,36,39,37,1,38,23,3,4,6,5,40,24,7,26,11,9,10,13,12,19,14,17,18,20,22,25,21,16,15,8,2,29,27,28,30,45,41,42,44,43,65,64,46,48,49,51,50,66,61,58,59,60,62,63,57,47,70,54,52,55,56,69,68,67,53/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;s9;;;;s7;s8s9;s11s12;s13;;s17;s18;s14;s18;s11;s19;s20;s21;s10;s13;s12;s22;s3;s4;s5;s6;s23;;s24;s26;;s25s39;s3s9;s4s10;s5s12;s6s13;s11s36;d1;d2;d3;d4;d5;d6;s7s26;s8s27;s23s29;s24s28;s25s30;s2;s14;s17;s18;s19;s20;s22;s37;s39;s40;s15s28;s16s27;s21s30;s29s38;s1;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;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/rC:-6.0543,6.9606,0;1.2132,2.441,0;.2991,-1.706,0;-2.4473,-1.3237,0;-2.7334,3.7094,0;3.8723,-1.7388,0;-7.0388,6.7855,0;.8675,1.5027,0;;-.8675,.4975,0;-5.1762,.3831,0;-4.3132,1.8882,0;3.5732,-.0328,0;-8.0381,6.8229,0;.8675,.4975,0;-4.3131,.8882,0;4.4393,-.5328,0;-10.6009,2.8951,0;5.3082,-.0379,0;-11.3476,3.5603,0;-8.3805,5.8818,0;-9.6496,3.2036,0;-6.0482,.8831,0;5.3112,.9673,0;-11.1409,4.544,0;-7.5927,5.2633,0;-.8675,1.5027,0;3.5762,.9724,0;-5.1852,2.3882,0;-9.443,4.1873,0;.9412,-2.4727,0;-2.7875,-2.264,0;-2.3932,4.6498,0;3.5293,-2.6782,0;-7.0342,1.05,0;-5.9502,-1.9002,0;5.921,2.6076,0;-6.4692,3.9216,0;-13.8897,4.628,0;-12.8901,4.5974,0;.642,-.7667,0;-1.4629,-1.1481,0;-3.7179,3.5338,0;3.2303,-.9721,0;-6.2959,-.9619,0;-5.7137,7.9008,0;2.1987,2.6108,0;-.6859,-1.8787,0;-3.0916,-.5589,0;-2.0891,2.9446,0;4.8573,-1.5662,0;-6.7597,5.8248,0;0,2.0104,0;-6.0571,1.8882,0;4.4452,1.4776,0;-10.1876,4.8625,0;.5734,3.2096,0;-9.7357,7.2476,0;5.5589,-1.8778,0;-9.7771,1.3511,0;7.0328,.2593,0;-12.2685,2.0722,0;-8.6502,3.1701,0;6.2695,3.545,0;-14.8892,4.6585,0;-12.8596,5.597,0;2.5912,.7997,0;-2.5903,1.1954,0;-8.9118,5.0346,0;-5.8272,3.1549,0;-5.7323,6.578,0;-7.0734,7.2843,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-4.853,.0016,0;-3.8207,1.8019,0;3.081,.055,0;-7.9676,7.3179,0;1.0376,.0273,0;-4.1403,.419,0;4.1171,-.9152,0;-10.9939,2.5859,0;5.4769,-.5085,0;-11.8118,3.746,0;-8.8298,6.1013,0;-9.5798,2.7085,0;-6.2169,.4125,0;5.8031,.8781,0;-11.2137,5.0387,0;-7.9407,4.9042,0;-1.0404,1.9719,0;3.4047,1.4421,0;-4.8641,2.7716,0;-8.9793,4.0002,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-2.8634,4.8199,0;-1.923,4.4797,0;-2.2231,5.12,0;3.0597,-2.5067,0;3.999,-2.8496,0;3.3579,-3.1478,0;-7.1177,.557,0;-6.9508,1.543,0;-7.5272,1.1335,0;-5.481,-1.7274,0;-6.4194,-2.0731,0;-5.7774,-2.3694,0;5.4523,2.7819,0;6.3897,2.4334,0;-6.0859,4.2426,0;-6.8525,3.6006,0;-13.8744,5.1278,0;-13.9049,4.1282,0;-12.9054,4.0977,0;1.1345,-.6803,0;-1.1407,-1.5305,0;-4.04,3.9162,0;2.7378,-1.0585,0;-6.7886,-.877,0;.7463,3.6788,0;-9.8732,7.7284,0;6.0516,-1.7929,0;-10.0415,.9267,0;7.3527,-.125,0;-12.7683,2.0875,0;-8.4148,2.729,0;5.9507,3.9302,0;-15.1258,5.099,0;-12.4191,5.8336,0;
DuplicatesChEBI177877_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p0.sdf