CompChem-Database: details for selected entry

ChEBI32982_p7 (10447)

FormulaC54H90N6O38
MW1431.32
InChIKeyUPORYLBXQJDYFC-WNCLPGPPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms189
Number_Heavy_Atoms98
Number_Rings7
Number_Bonds195
Rotat_Bonds51
Unbranched_Chain2
Chiral_Centers36
ONatoms44
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors26
OpenEye_HB_Acceptors38
Lipinski_HB_Donors24
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-17.25
logP-15.5374
PSA694.57
MR302.657
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1605.34326
PM7_Total_Energy_ev-20185.95682
PM7_Electronic_Energy_ev-324157.23647
PM7_Dipole_Debye10.44286
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.955
PM7_LUMO_Energy_ev-0.137
PM7_COSMO_Area_square_ang1106.77
PM7_COSMO_Volue_cubic_ang1598.9
PM7_Electron_Affinity_ev0.137
PM7_Ionization_Energy_ev8.955
PM7_Energy_Gap_ev8.818
PM7_Global_Hardness_ev4.409
PM7_Global_Softness_ev0.22680880018144703
PM7_Chemical_Potential_ev-4.546
PM7_Electronigativity_ev4.546
PM7_Back_Donation_Energy_ev-1.10225
PM7_Electrophilicity_ev2.3436284871853026
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-(hydroxymethyl)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)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)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/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/f/h55-60H
InChI_3D1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/p+1/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1
AuxInfo1/1/N:42,44,43,45,46,48,47,50,49,52,53,51,1,3,2,4,54,29,28,31,30,33,34,32,5,7,9,8,10,19,18,21,20,22,13,12,11,14,16,15,25,23,24,17,27,26,35,6,37,36,38,39,41,40,55,56,58,57,59,60,88,87,90,89,91,92,61,63,62,64,65,82,81,84,83,85,77,76,75,78,80,79,86,66,74,98,67,69,68,72,71,73,70,94,95,93,97,96/E:(84,85)/F:m/E:m/rA:188cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOOOOO-OOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s9;s10;;;;s12;s13;s15;s16;s17;s11;s14;s17;s15;s16;s18;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s25;s26;s27;s1;s2;s3;s4;s5;s28;s29;s30;s31;s32;s33;s34;s6s46;s54;s1s7;s2s8;s3s9;s4s10;s5s35;d1;d2;d3;d4;d5;d6;s33s35;s28s36;s29s37;s32s39;s30s40;s31s41;s34s38;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s47;s48;s49;s50;s52;s53;s17s40;s23s38;s24s39;s26s36;s27s37;s41s51;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;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s55;s56;s57;s58;s59;s60;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s55;/rC:-2.4473,-1.3237,0;8.908,-5.2993,0;12.3555,7.163,0;2.8763,-2.5729,0;-3.2346,1.9602,0;-5.3791,2.5935,0;-.8675,.4975,0;8.1476,-3.0115,0;10.7491,5.3652,0;2.8345,-.1623,0;;7.4966,-3.7706,0;11.7315,5.1781,0;3.7005,-.6623,0;10.7676,-1.9178,0;8.497,7.094,0;8.1756,.7528,0;6.5126,-3.592,0;12.0661,4.2357,0;11.4208,-1.1606,0;7.5152,7.284,0;7.8436,1.6961,0;.8675,.4975,0;4.5695,-.1674,0;7.529,-.0101,0;9.7842,-1.7363,0;8.8288,6.1506,0;6.1762,-2.6448,0;11.4117,3.4727,0;11.0873,-.2123,0;6.8585,6.5229,0;6.8551,1.8784,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;7.8112,-2.0642,0;10.0947,4.6022,0;2.8375,.8429,0;6.5404,.1722,0;9.4506,-.7881,0;8.1722,5.3895,0;-3.0916,-.5589,0;9.5433,-6.0716,0;12.7095,8.0983,0;2.5334,-3.5122,0;-4.2191,1.7846,0;5.5365,-1.8762,0;11.0632,2.5354,0;12.8144,.0695,0;5.3278,5.6749,0;7.4697,3.517,0;1.4725,3.1448,0;4.9209,1.7751,0;-5.2035,1.609,0;-6.188,1.4335,0;-1.4629,-1.1481,0;9.2593,-4.363,0;11.3686,7.002,0;2.2343,-1.8062,0;-2.5903,1.1954,0;-2.7875,-2.264,0;7.9216,-5.4633,0;12.9885,6.3889,0;3.8613,-2.4002,0;-2.8944,2.9006,0;-4.6143,3.2378,0;0,2.0104,0;6.8238,-1.8761,0;10.4227,3.6521,0;6.1985,1.1174,0;10.1004,-.0213,0;7.1837,5.5718,0;3.7064,1.348,0;-6.3195,2.9337,0;.642,-.7667,0;6.8867,-5.4109,0;13.4578,5.465,0;4.3403,-1.4309,0;10.4163,-2.854,0;9.4839,7.2551,0;5.5266,-3.7589,0;13.1777,2.8841,0;12.5286,-2.5154,0;8.1394,8.9189,0;8.8301,1.8602,0;7.1805,-.9474,0;4.7679,-2.516,0;10.7148,1.5981,0;13.8014,.2306,0;4.453,5.1902,0;1.8182,4.0831,0;5.2694,2.7124,0;8.8131,-.0176,0;1.8525,.6702,0;5.555,.0024,0;8.7977,-1.9003,0;9.4618,5.3764,0;7.821,4.4533,0;-1.36,.5838,0;8.5828,-2.7653,0;10.3191,5.6203,0;2.3423,-.0745,0;-.321,-.3833,0;7.9273,-4.0244,0;11.7374,5.6781,0;3.3784,-1.0447,0;11.1976,-2.1728,0;8.5043,7.5939,0;8.6108,.999,0;6.5096,-4.092,0;12.5013,4.4819,0;11.8568,-.9157,0;7.0859,7.5404,0;7.848,2.1961,0;1.0376,.0273,0;4.7382,-.6381,0;7.9605,-.2626,0;9.7797,-2.2363,0;9.2647,6.3955,0;5.7418,-2.8922,0;11.8425,3.2189,0;11.0946,.2876,0;6.5432,6.911,0;6.4251,2.1335,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;7.8171,-1.5643,0;9.6581,4.3587,0;2.666,1.3126,0;6.5375,-.3278,0;9.0154,-1.0342,0;8.6022,5.1345,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;9.1571,-6.3893,0;9.9294,-5.754,0;9.8609,-6.4578,0;13.1771,7.9213,0;12.2418,8.2753,0;12.8864,8.5659,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;-4.3069,2.2769,0;-4.1313,1.2924,0;5.2166,-1.4919,0;5.9208,-1.5563,0;10.5946,2.7096,0;11.5319,2.3612,0;12.8949,-.4239,0;12.7339,.563,0;5.0854,6.1122,0;5.5701,5.2375,0;7.9379,3.3414,0;7.0016,3.6926,0;1.0033,3.3177,0;1.9417,2.9719,0;4.4522,1.9494,0;5.3896,1.6009,0;-5.1157,1.1168,0;-6.1002,.9412,0;-6.2758,1.9257,0;-1.1407,-1.5305,0;9.7525,-4.281,0;11.0521,7.389,0;1.7418,-1.8925,0;-2.7604,.7252,0;.4706,-1.2363,0;6.3937,-5.4943,0;13.7754,5.0789,0;4.1675,-1.9001,0;10.734,-3.2402,0;9.6609,7.7227,0;5.3524,-4.2275,0;13.671,2.9661,0;13.022,-2.4348,0;7.8241,9.3069,0;9.0057,2.3283,0;6.6875,-1.0309,0;4.8528,-3.0087,0;10.2218,1.5146,0;14.1178,-.1565,0;4.0245,5.4478,0;1.4983,4.4674,0;4.9506,3.0977,0;-6.6802,1.3457,0;
DuplicatesChEBI32982_p7;ChEBI58648
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32982_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32982_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32982_p7.sdf