CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32081 (10019)

Formula C₂₆H₂₈O₁₆

MW 596.5

InChIKey NKFZLEYLWAFYEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.22

logP -2.0756

PSA 269.43

MR 136.572

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.2319

PM7_Total_Energy_ev -8294.64128

PM7_Electronic_Energy_ev -82798.97205

PM7_Dipole_Debye 4.14054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 486.63

PM7_COSMO_Volue_cubic_ang 623.33

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 3.3548400569981003

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2

InChI_3D 1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,26,16,6,11,9,10,12,17,8,23,7,18,20,14,19,21,13,15,22,24,25,40,33,31,32,34,35,36,38,27,37,39,29,28,30,41,42/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s8s13;s16s24;s23s25;s9;s10;s11;s12;s17;s18;s19;s20;s21;s26;s15s25;s22s24;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.0446,-3.3107,0;9.6874,-2.538,0;9.3387,-1.6007,0;4.6855,-4.3418,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;11.1976,-1.6536,0;9.333,.1493,0;6.2013,-5.2164,0;3.7056,-5.9222,0;6.8353,-.5583,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;9.4791,-3.558,0;8.8774,-3.7819,0;10.0108,-2.9193,0;9.8307,-1.5113,0;4.5156,-4.812,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;.4343,-1.7476,0;11.6321,-1.901,0;9.7652,.4007,0;6.2015,-5.7164,0;3.2734,-6.1736,0;6.8336,-.0583,0;.9795,-5.1108,0;

Duplicates ChEBI32081

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.sdf

Formula	C₂₆H₂₈O₁₆
MW	596.5
InChIKey	NKFZLEYLWAFYEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.22
logP	-2.0756
PSA	269.43
MR	136.572
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.2319
PM7_Total_Energy_ev	-8294.64128
PM7_Electronic_Energy_ev	-82798.97205
PM7_Dipole_Debye	4.14054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	486.63
PM7_COSMO_Volue_cubic_ang	623.33
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	3.3548400569981003
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2
InChI_3D	1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,26,16,6,11,9,10,12,17,8,23,7,18,20,14,19,21,13,15,22,24,25,40,33,31,32,34,35,36,38,27,37,39,29,28,30,41,42/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s8s13;s16s24;s23s25;s9;s10;s11;s12;s17;s18;s19;s20;s21;s26;s15s25;s22s24;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.0446,-3.3107,0;9.6874,-2.538,0;9.3387,-1.6007,0;4.6855,-4.3418,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;11.1976,-1.6536,0;9.333,.1493,0;6.2013,-5.2164,0;3.7056,-5.9222,0;6.8353,-.5583,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;9.4791,-3.558,0;8.8774,-3.7819,0;10.0108,-2.9193,0;9.8307,-1.5113,0;4.5156,-4.812,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;.4343,-1.7476,0;11.6321,-1.901,0;9.7652,.4007,0;6.2015,-5.7164,0;3.2734,-6.1736,0;6.8336,-.0583,0;.9795,-5.1108,0;
Duplicates	ChEBI32081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32081.sdf