CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI479 (133)

Formula C₃₄H₂₈O₂₂

MW 788.58

InChIKey XFLTYUCKJRFDOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 22

HB_Donor 13

HB_Acceptor 17

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.82

logP 0.7046

PSA 377.42

MR 178.567

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -800.27929

PM7_Total_Energy_ev -11049.0831

PM7_Electronic_Energy_ev -122632.78642

PM7_Dipole_Debye 6.16546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 618.06

PM7_COSMO_Volue_cubic_ang 818.56

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.3097111829944548

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-3-yl] 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(=O)c4cc(c(c(c4)O)O)O)CO)OC(=O)c5cc(c(c(c5)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC(=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)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2

InChI_3D 1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,7,8,34,10,9,11,12,15,16,13,14,17,18,19,20,32,22,21,23,24,30,29,31,26,25,27,28,33,52,42,43,40,41,44,45,46,47,49,48,50,51,36,35,37,38,39,54,53,55,56/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)(18,19)(20,21)(36,37)(38,39)(40,41)(42,43)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;s1;d2;s3;d4;s5;d6;s7;d8;d13s14;d15s16;d17s18;d19s20;s9;s10;s11;s12;;s29;s29;s30;s31;s32;d25;d26;d27;d28;s32s33;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s25s29;s26s30;s27s31;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s29;s30;s31;s32;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;-3.7725,-2.4367,0;-2.141,-3.027,0;4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;-2.7875,-2.264,0;4.2182,.2057,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;-4.1145,-3.382,0;-2.483,-3.9722,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;2.7135,-4.589,0;-3.4715,-4.1545,0;6.1984,.5529,0;1.6142,6.0344,0;.7807,-2.281,0;-2.4473,-1.3237,0;3.2333,.0331,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;2.8903,-.9063,0;-.412,3.0398,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-5.0995,-3.5546,0;-1.8365,-4.7351,0;6.4879,-1.1578,0;5.8887,2.2601,0;-.0174,6.6246,0;3.2387,5.4249,0;3.3555,-5.3557,0;-3.8117,-5.0949,0;7.1834,.7256,0;1.9599,6.9727,0;-3.5748,1.0198,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.5844,-4.0717,0;2.578,-2.4022,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;.884,-5.78,0;4.3592,-3.8496,0;-5.4205,-3.1713,0;-2.0052,-5.2058,0;6.3151,-1.6269,0;6.3809,2.3479,0;-.5099,6.5382,0;3.4129,5.8936,0;3.184,-5.8253,0;-4.3039,-5.1826,0;7.5044,.3423,0;1.64,7.357,0;-3.8969,1.4022,0;

Duplicates ChEBI479

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.sdf

Formula	C₃₄H₂₈O₂₂
MW	788.58
InChIKey	XFLTYUCKJRFDOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	22
HB_Donor	13
HB_Acceptor	17
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.82
logP	0.7046
PSA	377.42
MR	178.567
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-800.27929
PM7_Total_Energy_ev	-11049.0831
PM7_Electronic_Energy_ev	-122632.78642
PM7_Dipole_Debye	6.16546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	618.06
PM7_COSMO_Volue_cubic_ang	818.56
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.3097111829944548
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-3-yl] 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(=O)c4cc(c(c(c4)O)O)O)CO)OC(=O)c5cc(c(c(c5)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC(=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)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2
InChI_3D	1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,7,8,34,10,9,11,12,15,16,13,14,17,18,19,20,32,22,21,23,24,30,29,31,26,25,27,28,33,52,42,43,40,41,44,45,46,47,49,48,50,51,36,35,37,38,39,54,53,55,56/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)(18,19)(20,21)(36,37)(38,39)(40,41)(42,43)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;s1;d2;s3;d4;s5;d6;s7;d8;d13s14;d15s16;d17s18;d19s20;s9;s10;s11;s12;;s29;s29;s30;s31;s32;d25;d26;d27;d28;s32s33;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s25s29;s26s30;s27s31;s28s33;s1;s2;s3;s4;s5;s6;s7;s8;s29;s30;s31;s32;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;-3.7725,-2.4367,0;-2.141,-3.027,0;4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;-2.7875,-2.264,0;4.2182,.2057,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;-4.1145,-3.382,0;-2.483,-3.9722,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;2.7135,-4.589,0;-3.4715,-4.1545,0;6.1984,.5529,0;1.6142,6.0344,0;.7807,-2.281,0;-2.4473,-1.3237,0;3.2333,.0331,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;2.8903,-.9063,0;-.412,3.0398,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-5.0995,-3.5546,0;-1.8365,-4.7351,0;6.4879,-1.1578,0;5.8887,2.2601,0;-.0174,6.6246,0;3.2387,5.4249,0;3.3555,-5.3557,0;-3.8117,-5.0949,0;7.1834,.7256,0;1.9599,6.9727,0;-3.5748,1.0198,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.5844,-4.0717,0;2.578,-2.4022,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;.884,-5.78,0;4.3592,-3.8496,0;-5.4205,-3.1713,0;-2.0052,-5.2058,0;6.3151,-1.6269,0;6.3809,2.3479,0;-.5099,6.5382,0;3.4129,5.8936,0;3.184,-5.8253,0;-4.3039,-5.1826,0;7.5044,.3423,0;1.64,7.357,0;-3.8969,1.4022,0;
Duplicates	ChEBI479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI479.sdf