CompChem-Database: details for selected entry

ChEBI190714 (104621)

FormulaC39H65N3O29
MW1039.95
InChIKeyYZWBGBLKZLIDOL-ZSURRDBDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms71
Number_Rings5
Number_Bonds140
Rotat_Bonds38
Unbranched_Chain2
Chiral_Centers26
ONatoms32
HB_Donor19
HB_Acceptor20
OpenEye_HB_Donors19
OpenEye_HB_Acceptors28
Lipinski_HB_Donors19
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-11.14
logP-11.1147
PSA511.12
MR217.024
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1253.78853
PM7_Total_Energy_ev-14790.32665
PM7_Electronic_Energy_ev-204958.50864
PM7_Dipole_Debye9.66538
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.782
PM7_LUMO_Energy_ev0.311
PM7_COSMO_Area_square_ang811.18
PM7_COSMO_Volue_cubic_ang1141.34
PM7_Electron_Affinity_ev-0.311
PM7_Ionization_Energy_ev9.782
PM7_Energy_Gap_ev10.093
PM7_Global_Hardness_ev5.0465
PM7_Global_Softness_ev0.19815713861091847
PM7_Chemical_Potential_ev-4.7355
PM7_Electronigativity_ev4.7355
PM7_Back_Donation_Energy_ev-1.261625
PM7_Electrophilicity_ev2.2218329783017934
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)O)CO)O)NC(=O)C)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@]3(C[C@H](O)[C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O[C@H]([C@@H]2NC(=O)C)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)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
InChI1/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-25(55)31(21(42-12(3)49)36(67-18)70-33-24(54)16(7-45)64-34(60)29(33)59)69-37-28(58)27(57)30(17(8-46)66-37)68-35-20(41-11(2)48)26(56)23(53)15(6-44)65-35/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/f/h40-42,61H
InChI_3D1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-25(55)31(21(42-12(3)49)36(67-18)70-33-24(54)16(7-45)64-34(60)29(33)59)69-37-28(58)27(57)30(17(8-46)66-37)68-35-20(41-11(2)48)26(56)23(53)15(6-44)65-35/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1
AuxInfo1/1/N:30,31,32,5,37,33,34,36,35,2,3,4,9,39,21,23,24,22,6,7,8,38,14,16,15,10,12,18,19,17,11,20,13,27,25,26,28,1,29,40,41,42,65,62,63,64,44,45,46,53,67,66,56,58,57,54,55,59,60,61,43,52,71,49,47,50,48,70,68,69,51/E:(61,62)/F:30,31,32,5,37,33,34,36,35,2,3,4,9,39,21,23,24,22,6,7,8,38,14,16,15,10,12,18,19,17,11,20,13,27,25,26,28,1,29,40,41,42,65,62,63,64,44,45,46,53,67,66,56,58,57,54,55,59,60,61,52,43,71,49,47,50,48,70,68,69,51/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;;;s10;s11;s13;s12;s12;s13;s6;s14;s15;s16;s17;s7;s8;s19;s18;s1s5;s2;s3;s4;s21;s23;s22;s24;;s20;s37s38;s2s6;s3s7;s4s8;d1;d2;d3;d4;s21s25;s22s26;s23s27;s24s28;s20s29;s1;s9;s10;s12;s14;s15;s16;s18;s19;s27;s33;s34;s36;s37;s38;s39;s11s28;s13s26;s17s25;s29s35;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-5.1199,-7.6967,0;-9.0971,.4425,0;-.8675,.4975,0;.8675,.4975,0;-7.4857,-7.2324,0;-7.0415,1.7022,0;;-7.1454,-8.1728,0;-7.0327,.7023,0;-8.2601,-3.5956,0;-8.4447,4.8733,0;-7.7852,-8.9414,0;-6.1651,.2048,0;-9.3166,5.3632,0;-7.2756,-3.7711,0;-8.6058,-2.6572,0;-7.5817,5.3785,0;.8675,1.5027,0;-8.7753,-8.7678,0;-5.2976,.7126,0;-9.3255,6.3683,0;-6.6303,-3.0004,0;-8.4758,-7.0589,0;-6.1739,2.21,0;-7.5905,6.3837,0;-7.9605,-1.8865,0;-.8675,1.5027,0;3.4795,.0762,0;-4.1349,-7.524,0;-10.0805,.2612,0;-10.4972,-9.0803,0;-9.945,8.005,0;-3.5748,1.0198,0;-5.5067,-4.3421,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-5.762,-6.9301,0;-8.7625,1.3849,0;-.5734,3.2096,0;2.1516,-1.0358,0;-5.4628,-8.6361,0;-8.4483,-.3185,0;-9.1256,-7.8257,0;-5.2976,1.7177,0;-8.4625,6.8837,0;-6.9694,-2.0542,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-6.0179,-9.5111,0;-9.983,-3.9028,0;-8.3804,-10.587,0;-5.0337,-1.1302,0;-9.8974,3.7124,0;-9.7334,-1.3188,0;-5.8607,5.6959,0;-7.2531,7.325,0;-11.4811,-9.2588,0;-10.2989,8.9403,0;-4.8647,-5.1087,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-7.6231,-.9451,0;-7.3093,3.5417,0;-7.8757,-5.415,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-7.4857,-6.7324,0;-7.2157,2.1709,0;-.321,-.3833,0;-6.7124,-7.9228,0;-7.5257,.7857,0;-8.2601,-4.0956,0;-8.7623,4.4872,0;-7.3514,-9.1901,0;-6.485,-.1795,0;-9.8098,5.4452,0;-6.8426,-4.0211,0;-9.0381,-2.9084,0;-7.4074,4.9098,0;1.3597,1.4149,0;-8.7738,-9.2678,0;-5.1247,.2434,0;-9.8169,6.2762,0;-6.1965,-2.7517,0;-8.9081,-6.8076,0;-5.8563,2.5961,0;-7.0975,6.3002,0;-8.3942,-1.6378,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.0486,-8.0164,0;-4.2213,-7.0315,0;-3.6424,-7.4376,0;-10.1712,.7529,0;-9.9899,-.2305,0;-10.5722,.1705,0;-10.5865,-8.5883,0;-10.4079,-9.5722,0;-10.4126,7.828,0;-9.4773,8.182,0;-3.487,.5276,0;-3.6626,1.5121,0;-5.1234,-4.0211,0;-5.89,-4.6631,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-5.5906,-6.4604,0;-9.0869,1.7654,0;-2.3716,3.08,0;.9521,-1.8113,0;-6.1879,-9.9813,0;-10.153,-4.373,0;-8.0583,-10.9694,0;-5.2023,-1.6009,0;-10.3888,3.6202,0;-10.2256,-1.4066,0;-5.5363,5.3154,0;-7.5764,7.7065,0;-11.8044,-8.8774,0;-10.7924,9.0208,0;-4.3722,-5.0224,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
DuplicatesChEBI190714
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190714.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190714.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190714.sdf