CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7513 (3358)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey MMDUKUSNQNWVET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.9

logP -1.7543

PSA 250.97

MR 133.259

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.41725

PM7_Total_Energy_ev -7704.78902

PM7_Electronic_Energy_ev -73996.60698

PM7_Dipole_Debye 6.29025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 484.69

PM7_COSMO_Volue_cubic_ang 599.71

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.2707818551278987

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(CO5)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI 1/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2

InChI_3D 1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,26,16,5,10,15,19,14,25,6,8,7,22,24,11,12,23,20,21,9,17,18,40,31,27,34,37,39,32,33,38,35,36,29,28,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19s20;s21;s23;s24;s25;d15;s9s14;s16s17;s18s25;s10;s11;s12;s19;s20;s21;s22;s23;s24;s26;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI7513;ChEBI9047;ChEBI139467_s0;ChEBI142905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	MMDUKUSNQNWVET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.9
logP	-1.7543
PSA	250.97
MR	133.259
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.41725
PM7_Total_Energy_ev	-7704.78902
PM7_Electronic_Energy_ev	-73996.60698
PM7_Dipole_Debye	6.29025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	484.69
PM7_COSMO_Volue_cubic_ang	599.71
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.2707818551278987
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(CO5)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	1/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2
InChI_3D	1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,26,16,5,10,15,19,14,25,6,8,7,22,24,11,12,23,20,21,9,17,18,40,31,27,34,37,39,32,33,38,35,36,29,28,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19s20;s21;s23;s24;s25;d15;s9s14;s16s17;s18s25;s10;s11;s12;s19;s20;s21;s22;s23;s24;s26;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI7513;ChEBI9047;ChEBI139467_s0;ChEBI142905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7513.sdf