CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28586 (8291)

Formula C₃₀H₅₂O₂₆

MW 828.73

InChIKey FLUADVWHMHPUCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 26

HB_Donor 17

HB_Acceptor 17

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -8.69

logP -11.923

PSA 426.98

MR 165.308

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1114.936

PM7_Total_Energy_ev -12063.53326

PM7_Electronic_Energy_ev -158205.25692

PM7_Dipole_Debye 11.20897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 574.78

PM7_COSMO_Volue_cubic_ang 898.86

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 1.9499600418410041

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

InChI_3D 1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:25,29,28,27,26,30,15,19,18,17,16,6,8,7,5,9,2,4,3,1,11,13,12,10,14,21,23,22,20,24,50,51,52,41,43,42,40,44,37,39,38,36,46,48,47,45,49,55,56,54,32,34,33,31,35,53/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s1;s2;s3;s4;s9;s6;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s16s20;s15s21;s17s22;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s29;s30;s20s24;s22s26;s21s28;s23s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:;-4.9442,11.767,0;-6.2943,.8339,0;-8.7539,6.6876,0;-.8675,.4975,0;-4.068,11.2849,0;-6.3031,1.8339,0;-7.8953,7.2003,0;3.4168,4.3576,0;.8675,.4975,0;-5.8027,11.2542,0;-5.4268,.3365,0;-8.745,5.6876,0;2.717,3.6411,0;-4.0502,10.2799,0;-.8675,1.5027,0;-5.4356,2.3417,0;-7.0189,6.708,0;2.95,5.2419,0;.8675,1.5027,0;-5.7849,10.2491,0;-4.5592,.8443,0;-7.8686,5.1953,0;1.8182,4.0831,0;-3.4162,8.6487,0;-2.5903,1.1954,0;-6.571,3.6734,0;-6.443,8.3605,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-4.9086,9.7569,0;-4.5592,1.8494,0;-7.0011,5.703,0;1.9633,5.0772,0;1.1236,-1.3417,0;-6.0913,13.0885,0;-6.8848,-.8135,0;-10.4739,6.365,0;-1.4629,-1.1481,0;-3.5019,12.9408,0;-8.0241,1.5166,0;-9.0385,8.5253,0;4.5352,3.0116,0;2.5912,.7997,0;-7.5208,10.9215,0;-4.2953,-.9985,0;-9.3257,4.0367,0;2.1836,2.7953,0;-3.054,7.7167,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-6.114,9.3048,0;-7.2198,4.4343,0;-.321,-.3833,0;-4.63,12.1559,0;-6.7873,.9174,0;-8.9309,7.1552,0;-1.36,.5838,0;-3.5741,11.2073,0;-6.4774,2.3026,0;-7.5788,7.5874,0;3.8324,4.6356,0;1.0376,.0273,0;-5.9811,11.7213,0;-5.7467,-.0478,0;-9.2382,5.7695,0;3.1095,3.3314,0;-3.5596,10.3763,0;-1.0404,1.9719,0;-5.118,2.7278,0;-6.5252,6.6289,0;3.4145,5.4269,0;1.3597,1.4149,0;-6.2786,10.3282,0;-4.3864,.3751,0;-8.1862,4.8091,0;-2.9502,8.8299,0;-3.8823,8.4676,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.9515,3.349,0;-6.1905,3.9977,0;-6.9152,8.525,0;-5.9709,8.196,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-5.9282,13.5612,0;-7.3767,-.9027,0;-10.7994,6.7445,0;-1.9551,-1.2359,0;-3.0113,13.0373,0;-8.3485,1.897,0;-8.8739,8.9974,0;5.028,3.0961,0;2.9122,.4164,0;-7.8486,11.2991,0;-4.464,-1.4692,0;-9.8171,3.9446,0;2.4166,2.3528,0;-2.5598,7.6405,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI28586

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.sdf

Formula	C₃₀H₅₂O₂₆
MW	828.73
InChIKey	FLUADVWHMHPUCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	26
HB_Donor	17
HB_Acceptor	17
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-8.69
logP	-11.923
PSA	426.98
MR	165.308
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1114.936
PM7_Total_Energy_ev	-12063.53326
PM7_Electronic_Energy_ev	-158205.25692
PM7_Dipole_Debye	11.20897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	574.78
PM7_COSMO_Volue_cubic_ang	898.86
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	1.9499600418410041
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2
InChI_3D	1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:25,29,28,27,26,30,15,19,18,17,16,6,8,7,5,9,2,4,3,1,11,13,12,10,14,21,23,22,20,24,50,51,52,41,43,42,40,44,37,39,38,36,46,48,47,45,49,55,56,54,32,34,33,31,35,53/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s1;s2;s3;s4;s9;s6;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s16s20;s15s21;s17s22;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s29;s30;s20s24;s22s26;s21s28;s23s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:;-4.9442,11.767,0;-6.2943,.8339,0;-8.7539,6.6876,0;-.8675,.4975,0;-4.068,11.2849,0;-6.3031,1.8339,0;-7.8953,7.2003,0;3.4168,4.3576,0;.8675,.4975,0;-5.8027,11.2542,0;-5.4268,.3365,0;-8.745,5.6876,0;2.717,3.6411,0;-4.0502,10.2799,0;-.8675,1.5027,0;-5.4356,2.3417,0;-7.0189,6.708,0;2.95,5.2419,0;.8675,1.5027,0;-5.7849,10.2491,0;-4.5592,.8443,0;-7.8686,5.1953,0;1.8182,4.0831,0;-3.4162,8.6487,0;-2.5903,1.1954,0;-6.571,3.6734,0;-6.443,8.3605,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-4.9086,9.7569,0;-4.5592,1.8494,0;-7.0011,5.703,0;1.9633,5.0772,0;1.1236,-1.3417,0;-6.0913,13.0885,0;-6.8848,-.8135,0;-10.4739,6.365,0;-1.4629,-1.1481,0;-3.5019,12.9408,0;-8.0241,1.5166,0;-9.0385,8.5253,0;4.5352,3.0116,0;2.5912,.7997,0;-7.5208,10.9215,0;-4.2953,-.9985,0;-9.3257,4.0367,0;2.1836,2.7953,0;-3.054,7.7167,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-6.114,9.3048,0;-7.2198,4.4343,0;-.321,-.3833,0;-4.63,12.1559,0;-6.7873,.9174,0;-8.9309,7.1552,0;-1.36,.5838,0;-3.5741,11.2073,0;-6.4774,2.3026,0;-7.5788,7.5874,0;3.8324,4.6356,0;1.0376,.0273,0;-5.9811,11.7213,0;-5.7467,-.0478,0;-9.2382,5.7695,0;3.1095,3.3314,0;-3.5596,10.3763,0;-1.0404,1.9719,0;-5.118,2.7278,0;-6.5252,6.6289,0;3.4145,5.4269,0;1.3597,1.4149,0;-6.2786,10.3282,0;-4.3864,.3751,0;-8.1862,4.8091,0;-2.9502,8.8299,0;-3.8823,8.4676,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.9515,3.349,0;-6.1905,3.9977,0;-6.9152,8.525,0;-5.9709,8.196,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-5.9282,13.5612,0;-7.3767,-.9027,0;-10.7994,6.7445,0;-1.9551,-1.2359,0;-3.0113,13.0373,0;-8.3485,1.897,0;-8.8739,8.9974,0;5.028,3.0961,0;2.9122,.4164,0;-7.8486,11.2991,0;-4.464,-1.4692,0;-9.8171,3.9446,0;2.4166,2.3528,0;-2.5598,7.6405,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI28586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28586.sdf