CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189841 (103972)

Formula C₄₀H₆₈N₂O₂₉

MW 1040.97

InChIKey FRBHUKQLHMWROT-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 71

Number_Rings 6

Number_Bonds 144

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 30

ONatoms 31

HB_Donor 18

HB_Acceptor 18

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 29

Lipinski_HB_Donors 18

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -9.57

logP -10.9758

PSA 483.41

MR 218.237

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1236.22508

PM7_Total_Energy_ev -14766.29268

PM7_Electronic_Energy_ev -215314.33153

PM7_Dipole_Debye 10.91288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev 0.636

PM7_COSMO_Area_square_ang 782.68

PM7_COSMO_Volue_cubic_ang 1149.69

PM7_Electron_Affinity_ev -0.636

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 2.0275234285714285

OPENEYE_Name ~{N}-[(2~{R},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})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)OC6C(C(C(C(O6)C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C

InChI 1/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)67-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)68-40-29(59)34(22(52)14(6-44)65-40)71-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/f/h41-42H

InChI_3D 1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)67-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)68-40-29(59)34(22(52)14(6-44)65-40)71-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-/m0/s1

AuxInfo 1/1/N:35,36,33,34,37,38,39,40,21,22,1,2,23,24,25,26,3,4,11,12,13,14,7,8,9,17,18,19,20,15,16,5,6,10,27,28,29,30,31,32,41,42,63,64,65,66,43,44,54,55,56,57,51,52,53,58,59,60,61,62,45,46,49,47,48,50,70,71,67,68,69/F:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s4;s17;s18;s19;s20;s1;s2;s21;s22;s23;s24;s25;s26;s1s3;s2s4;d1;d2;s21s29;s22s30;s23s31;s24s32;s25s27;s26s28;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s20;s27;s37;s38;s39;s40;s5s29;s6s30;s10s31;s15s28;s16s32;s3;s4;s5;s6;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;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/rC:-2.4473,-1.3237,0;.3841,2.956,0;-.8675,.4975,0;2.4927,1.7871,0;;3.137,2.552,0;2.6377,-3.6084,0;4.3772,6.8461,0;10.3468,6.9744,0;8.5649,2.8753,0;1.7746,-4.1135,0;3.3932,7.0246,0;11.2187,6.4846,0;8.5737,1.8753,0;.8675,.4975,0;4.1225,2.3822,0;2.6376,-2.6083,0;4.7201,5.9067,0;9.4837,6.4693,0;7.6973,3.3728,0;.9026,-3.6135,0;2.7455,6.2558,0;11.2276,5.4795,0;7.7061,1.3676,0;.8675,1.5027,0;4.4672,1.4379,0;-.8675,1.5027,0;2.8375,.8429,0;1.7656,-2.1083,0;4.0724,5.138,0;9.4926,5.4641,0;6.8298,2.865,0;-3.0916,-.5589,0;-.258,3.7227,0;-.8229,-3.3215,0;1.2249,5.3898,0;11.8471,3.8428,0;8.8415,.0359,0;1.2132,2.441,0;5.5987,.1029,0;-1.4629,-1.1481,0;1.3691,3.1288,0;-2.7875,-2.264,0;.0412,2.0167,0;.8937,-2.6083,0;3.0819,5.3086,0;10.3646,4.9641,0;6.8298,1.8599,0;0,2.0104,0;3.8265,.6635,0;4.3605,-3.301,0;6.1009,7.1483,0;9.2114,8.3061,0;2.906,-5.4485,0;3.9981,8.6667,0;11.7994,8.1355,0;10.2946,2.1927,0;3.2329,-.9627,0;5.3621,5.14,0;7.7628,6.1518,0;7.0507,4.1356,0;-2.5903,1.1954,0;12.2011,2.9076,0;9.4903,-.725,0;1.5589,3.3794,0;6.2453,-.6599,0;1.1236,-1.3417,0;3.7323,4.1976,0;9.1553,4.5227,0;1.8525,.6702,0;5.8453,2.6894,0;-1.36,.5838,0;2.0597,1.5371,0;-.321,-.3833,0;2.704,2.802,0;2.8106,-4.0775,0;4.3786,7.3461,0;10.6644,7.3606,0;9.0578,2.7919,0;1.4547,-4.4978,0;2.9609,7.2758,0;11.7119,6.4027,0;8.7479,1.4067,0;1.0376,.0273,0;4.121,2.8822,0;3.1301,-2.6947,0;5.1531,6.1567,0;9.3095,6.9379,0;8.0172,3.757,0;.7339,-4.0841,0;2.4257,6.6401,0;11.719,5.5716,0;7.3885,.9814,0;1.3597,1.4149,0;4.8995,1.6892,0;-1.0404,1.9719,0;2.836,.3429,0;2.0866,-1.725,0;4.5055,4.888,0;8.9997,5.5475,0;6.6569,3.3342,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.6413,3.4016,0;.1254,4.0437,0;-.579,4.106,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;.9774,5.8243,0;1.4723,4.9553,0;.7904,5.1423,0;12.3147,4.0198,0;11.3795,3.6658,0;9.222,.3603,0;8.461,-.2885,0;.744,2.6139,0;1.6824,2.2682,0;5.2173,-.2204,0;5.9801,.4262,0;-1.1407,-1.5305,0;1.5405,3.5984,0;4.6827,-3.6834,0;6.2724,7.618,0;9.3786,8.7773,0;2.7373,-5.9192,0;3.6782,9.051,0;12.2908,8.2276,0;10.619,1.8122,0;3.7251,-.8749,0;5.8546,5.2264,0;7.4384,6.5322,0;7.2194,4.6063,0;-2.9125,1.5778,0;12.6946,2.8271,0;9.982,-.6343,0;1.239,3.7637,0;6.0766,-1.1306,0;

Duplicates ChEBI189841

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.sdf

Formula	C₄₀H₆₈N₂O₂₉
MW	1040.97
InChIKey	FRBHUKQLHMWROT-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	71
Number_Rings	6
Number_Bonds	144
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	30
ONatoms	31
HB_Donor	18
HB_Acceptor	18
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	29
Lipinski_HB_Donors	18
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-9.57
logP	-10.9758
PSA	483.41
MR	218.237
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1236.22508
PM7_Total_Energy_ev	-14766.29268
PM7_Electronic_Energy_ev	-215314.33153
PM7_Dipole_Debye	10.91288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	0.636
PM7_COSMO_Area_square_ang	782.68
PM7_COSMO_Volue_cubic_ang	1149.69
PM7_Electron_Affinity_ev	-0.636
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	2.0275234285714285
OPENEYE_Name	~{N}-[(2~{R},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})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)OC6C(C(C(C(O6)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI	1/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)67-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)68-40-29(59)34(22(52)14(6-44)65-40)71-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/f/h41-42H
InChI_3D	1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)67-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)68-40-29(59)34(22(52)14(6-44)65-40)71-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-/m0/s1
AuxInfo	1/1/N:35,36,33,34,37,38,39,40,21,22,1,2,23,24,25,26,3,4,11,12,13,14,7,8,9,17,18,19,20,15,16,5,6,10,27,28,29,30,31,32,41,42,63,64,65,66,43,44,54,55,56,57,51,52,53,58,59,60,61,62,45,46,49,47,48,50,70,71,67,68,69/F:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s4;s17;s18;s19;s20;s1;s2;s21;s22;s23;s24;s25;s26;s1s3;s2s4;d1;d2;s21s29;s22s30;s23s31;s24s32;s25s27;s26s28;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s20;s27;s37;s38;s39;s40;s5s29;s6s30;s10s31;s15s28;s16s32;s3;s4;s5;s6;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;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/rC:-2.4473,-1.3237,0;.3841,2.956,0;-.8675,.4975,0;2.4927,1.7871,0;;3.137,2.552,0;2.6377,-3.6084,0;4.3772,6.8461,0;10.3468,6.9744,0;8.5649,2.8753,0;1.7746,-4.1135,0;3.3932,7.0246,0;11.2187,6.4846,0;8.5737,1.8753,0;.8675,.4975,0;4.1225,2.3822,0;2.6376,-2.6083,0;4.7201,5.9067,0;9.4837,6.4693,0;7.6973,3.3728,0;.9026,-3.6135,0;2.7455,6.2558,0;11.2276,5.4795,0;7.7061,1.3676,0;.8675,1.5027,0;4.4672,1.4379,0;-.8675,1.5027,0;2.8375,.8429,0;1.7656,-2.1083,0;4.0724,5.138,0;9.4926,5.4641,0;6.8298,2.865,0;-3.0916,-.5589,0;-.258,3.7227,0;-.8229,-3.3215,0;1.2249,5.3898,0;11.8471,3.8428,0;8.8415,.0359,0;1.2132,2.441,0;5.5987,.1029,0;-1.4629,-1.1481,0;1.3691,3.1288,0;-2.7875,-2.264,0;.0412,2.0167,0;.8937,-2.6083,0;3.0819,5.3086,0;10.3646,4.9641,0;6.8298,1.8599,0;0,2.0104,0;3.8265,.6635,0;4.3605,-3.301,0;6.1009,7.1483,0;9.2114,8.3061,0;2.906,-5.4485,0;3.9981,8.6667,0;11.7994,8.1355,0;10.2946,2.1927,0;3.2329,-.9627,0;5.3621,5.14,0;7.7628,6.1518,0;7.0507,4.1356,0;-2.5903,1.1954,0;12.2011,2.9076,0;9.4903,-.725,0;1.5589,3.3794,0;6.2453,-.6599,0;1.1236,-1.3417,0;3.7323,4.1976,0;9.1553,4.5227,0;1.8525,.6702,0;5.8453,2.6894,0;-1.36,.5838,0;2.0597,1.5371,0;-.321,-.3833,0;2.704,2.802,0;2.8106,-4.0775,0;4.3786,7.3461,0;10.6644,7.3606,0;9.0578,2.7919,0;1.4547,-4.4978,0;2.9609,7.2758,0;11.7119,6.4027,0;8.7479,1.4067,0;1.0376,.0273,0;4.121,2.8822,0;3.1301,-2.6947,0;5.1531,6.1567,0;9.3095,6.9379,0;8.0172,3.757,0;.7339,-4.0841,0;2.4257,6.6401,0;11.719,5.5716,0;7.3885,.9814,0;1.3597,1.4149,0;4.8995,1.6892,0;-1.0404,1.9719,0;2.836,.3429,0;2.0866,-1.725,0;4.5055,4.888,0;8.9997,5.5475,0;6.6569,3.3342,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.6413,3.4016,0;.1254,4.0437,0;-.579,4.106,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;.9774,5.8243,0;1.4723,4.9553,0;.7904,5.1423,0;12.3147,4.0198,0;11.3795,3.6658,0;9.222,.3603,0;8.461,-.2885,0;.744,2.6139,0;1.6824,2.2682,0;5.2173,-.2204,0;5.9801,.4262,0;-1.1407,-1.5305,0;1.5405,3.5984,0;4.6827,-3.6834,0;6.2724,7.618,0;9.3786,8.7773,0;2.7373,-5.9192,0;3.6782,9.051,0;12.2908,8.2276,0;10.619,1.8122,0;3.7251,-.8749,0;5.8546,5.2264,0;7.4384,6.5322,0;7.2194,4.6063,0;-2.9125,1.5778,0;12.6946,2.8271,0;9.982,-.6343,0;1.239,3.7637,0;6.0766,-1.1306,0;
Duplicates	ChEBI189841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189841.sdf