CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178163_s0 (94309)

Formula C₂₈H₂₆O₁₈

MW 650.5

InChIKey ITRFLIAWJCCQTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 18

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.13

logP 0.3772

PSA 299.66

MR 147.589

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -659.99929

PM7_Total_Energy_ev -9103.94244

PM7_Electronic_Energy_ev -92031.92435

PM7_Dipole_Debye 4.5327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 530.7

PM7_COSMO_Volue_cubic_ang 693.96

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.2646718885181065

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{R})-3-hydroxy-6-methoxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3)O)O)O)OC)COC(=O)c4cc(c(c(c4)O)O)O)O

Canonical_SMILES CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O

InChI 1/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3

InChI_3D 1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3/t18-,22-,23+,24+,28-/m1/s1

AuxInfo 1/0/N:27,5,6,1,2,3,4,28,9,7,8,14,15,10,11,12,13,25,18,16,17,23,22,24,21,19,20,26,37,38,33,34,35,36,41,39,40,42,31,29,30,46,45,32,43,44/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(29,30)(31,32)(33,34)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;;s25;d19;d20;d21;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s19s22;s20s24;s21s28;s26s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;4.8581,-.5628,0;4.5584,1.1461,0;-4.1354,5.3582,0;-2.5074,5.958,0;1.4227,-3.0477,0;4.2182,.2057,0;-3.1494,5.1912,0;1.7224,-4.7567,0;3.0526,-3.6428,0;5.8482,-.3892,0;5.5485,1.3197,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.7135,-4.589,0;6.1984,.5529,0;-3.8444,7.0777,0;.7807,-2.281,0;3.2333,.0331,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-.2043,-2.4537,0;2.8903,-.9063,0;-3.4435,3.4843,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;6.4879,-1.1578,0;5.8887,2.2601,0;-5.4689,6.4682,0;-2.2129,7.6679,0;3.3555,-5.3557,0;7.1834,.7256,0;-4.1901,8.016,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.5844,-4.0717,0;2.578,-2.4022,0;4.6859,-1.0322,0;4.2369,1.529,0;-4.4547,4.9734,0;-2.0148,5.8724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.884,-5.78,0;4.3592,-3.8496,0;6.3151,-1.6269,0;6.3809,2.3479,0;-5.7877,6.083,0;-2.3843,8.1376,0;3.184,-5.8253,0;7.5044,.3423,0;-4.6829,8.1009,0;-1.9551,-1.2359,0;

Duplicates ChEBI178163_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.sdf

Formula	C₂₈H₂₆O₁₈
MW	650.5
InChIKey	ITRFLIAWJCCQTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	18
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.13
logP	0.3772
PSA	299.66
MR	147.589
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-659.99929
PM7_Total_Energy_ev	-9103.94244
PM7_Electronic_Energy_ev	-92031.92435
PM7_Dipole_Debye	4.5327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	530.7
PM7_COSMO_Volue_cubic_ang	693.96
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.2646718885181065
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-hydroxy-6-methoxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3)O)O)O)OC)COC(=O)c4cc(c(c(c4)O)O)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI	1/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3
InChI_3D	1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3/t18-,22-,23+,24+,28-/m1/s1
AuxInfo	1/0/N:27,5,6,1,2,3,4,28,9,7,8,14,15,10,11,12,13,25,18,16,17,23,22,24,21,19,20,26,37,38,33,34,35,36,41,39,40,42,31,29,30,46,45,32,43,44/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(29,30)(31,32)(33,34)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;;s25;d19;d20;d21;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s19s22;s20s24;s21s28;s26s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;4.8581,-.5628,0;4.5584,1.1461,0;-4.1354,5.3582,0;-2.5074,5.958,0;1.4227,-3.0477,0;4.2182,.2057,0;-3.1494,5.1912,0;1.7224,-4.7567,0;3.0526,-3.6428,0;5.8482,-.3892,0;5.5485,1.3197,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.7135,-4.589,0;6.1984,.5529,0;-3.8444,7.0777,0;.7807,-2.281,0;3.2333,.0331,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-.2043,-2.4537,0;2.8903,-.9063,0;-3.4435,3.4843,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;6.4879,-1.1578,0;5.8887,2.2601,0;-5.4689,6.4682,0;-2.2129,7.6679,0;3.3555,-5.3557,0;7.1834,.7256,0;-4.1901,8.016,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.5844,-4.0717,0;2.578,-2.4022,0;4.6859,-1.0322,0;4.2369,1.529,0;-4.4547,4.9734,0;-2.0148,5.8724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.884,-5.78,0;4.3592,-3.8496,0;6.3151,-1.6269,0;6.3809,2.3479,0;-5.7877,6.083,0;-2.3843,8.1376,0;3.184,-5.8253,0;7.5044,.3423,0;-4.6829,8.1009,0;-1.9551,-1.2359,0;
Duplicates	ChEBI178163_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178163_s0.sdf