CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184270_s0 (99005)

Formula C₂₆H₂₂O₁₅

MW 574.45

InChIKey PIAVWKNSDNBFSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.16

logP 0.265

PSA 268.04

MR 136.409

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.51582

PM7_Total_Energy_ev -7919.38587

PM7_Electronic_Energy_ev -71733.45097

PM7_Dipole_Debye 6.83648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 493.85

PM7_COSMO_Volue_cubic_ang 587.83

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 3.523566582278481

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-xanthen-2-yl)tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O

InChI 1/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2

InChI_3D 1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2/t16-,21-,23-,24+,25-/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,26,8,6,12,16,15,13,14,10,11,25,9,7,19,18,24,17,23,22,21,20,31,35,34,32,33,27,37,40,36,39,38,28,41,29,30/E:(1,2)(12,13)(30,31)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s3;;d4s6;d5s7;s1;s2;d3;s5d9;s4d12;d7s9;d13s14;s6s7;s8;s9;s21;s22;s23;s24;s25;d19;d20;s10s11;s21s25;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;s20s26;s1;s2;s3;s4;s5;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3415,.5094,0;-1.4599,6.2186,0;-3.1948,6.2033,0;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;-2.3229,5.7134,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;-1.4687,7.2237,0;-3.2037,7.2084,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;-2.3407,7.7238,0;2.6012,.5067,0;-2.3141,4.7135,0;-1.5181,.8705,0;-1.8573,-.0757,0;-2.8418,-.2513,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;2.5985,1.5067,0;-1.4437,4.2211,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;-.6057,7.7288,0;-4.0755,7.6982,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-2.3495,8.7237,0;-1.8521,-1.8257,0;-4.3521,-1.1352,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;-1.025,5.9718,0;-3.6252,5.9488,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-2.6689,-.7205,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;-.1712,7.4814,0;-4.0814,8.1981,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;-1.9187,8.9775,0;-2.2843,-2.077,0;-4.3492,-1.6352,0;-5.4427,1.1232,0;

Duplicates ChEBI184270_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.sdf

Formula	C₂₆H₂₂O₁₅
MW	574.45
InChIKey	PIAVWKNSDNBFSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.16
logP	0.265
PSA	268.04
MR	136.409
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.51582
PM7_Total_Energy_ev	-7919.38587
PM7_Electronic_Energy_ev	-71733.45097
PM7_Dipole_Debye	6.83648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	493.85
PM7_COSMO_Volue_cubic_ang	587.83
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	3.523566582278481
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-xanthen-2-yl)tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O
InChI	1/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2
InChI_3D	1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2/t16-,21-,23-,24+,25-/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,26,8,6,12,16,15,13,14,10,11,25,9,7,19,18,24,17,23,22,21,20,31,35,34,32,33,27,37,40,36,39,38,28,41,29,30/E:(1,2)(12,13)(30,31)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s3;;d4s6;d5s7;s1;s2;d3;s5d9;s4d12;d7s9;d13s14;s6s7;s8;s9;s21;s22;s23;s24;s25;d19;d20;s10s11;s21s25;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;s20s26;s1;s2;s3;s4;s5;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3415,.5094,0;-1.4599,6.2186,0;-3.1948,6.2033,0;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;-2.3229,5.7134,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;-1.4687,7.2237,0;-3.2037,7.2084,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;-2.3407,7.7238,0;2.6012,.5067,0;-2.3141,4.7135,0;-1.5181,.8705,0;-1.8573,-.0757,0;-2.8418,-.2513,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;2.5985,1.5067,0;-1.4437,4.2211,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;-.6057,7.7288,0;-4.0755,7.6982,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-2.3495,8.7237,0;-1.8521,-1.8257,0;-4.3521,-1.1352,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;-1.025,5.9718,0;-3.6252,5.9488,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-2.6689,-.7205,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;-.1712,7.4814,0;-4.0814,8.1981,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;-1.9187,8.9775,0;-2.2843,-2.077,0;-4.3492,-1.6352,0;-5.4427,1.1232,0;
Duplicates	ChEBI184270_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184270_s0.sdf