CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190810_s0 (104695)

Formula C₂₂H₂₆O₁₁

MW 466.44

InChIKey HKQVIWOPVKPHIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.08

logP -0.152

PSA 197.37

MR 113.134

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.47182

PM7_Total_Energy_ev -6301.11596

PM7_Electronic_Energy_ev -55727.58683

PM7_Dipole_Debye 5.09147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 419.16

PM7_COSMO_Volue_cubic_ang 519.47

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.6543255132888275

OPENEYE_Name 3-(4-hydroxy-3-methoxy-phenyl)-1-[2,4,6-trihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one

SMILES c1cc(c(cc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1ccc(c(c1)OC)O)O

InChI 1/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3

InChI_3D 1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20-,21+,22-/m1/s1

AuxInfo 1/0/N:19,1,20,2,21,3,4,22,7,8,13,10,11,9,18,5,6,17,12,16,15,14,32,25,23,26,27,31,28,30,29,33,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s5;s6;s14;s15;s16;s17;;s7;s13s20;s18;d13;s14s18;s8;s10;s11;s12;s15;s16;s17;s22;s9s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-7.8636,-.5985,0;-8.8498,-.764,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-9.1987,-1.7067,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-9.8941,-3.5901,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;0,2.0104,0;-10.1849,-1.8721,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-8.9084,-3.4218,0;-7.69,-.1296,0;-9.1686,-.3788,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-9.9783,-3.0972,0;-9.81,-4.083,0;-10.387,-3.6743,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.5031,-1.4864,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI190810_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.sdf

Formula	C₂₂H₂₆O₁₁
MW	466.44
InChIKey	HKQVIWOPVKPHIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.08
logP	-0.152
PSA	197.37
MR	113.134
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.47182
PM7_Total_Energy_ev	-6301.11596
PM7_Electronic_Energy_ev	-55727.58683
PM7_Dipole_Debye	5.09147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	419.16
PM7_COSMO_Volue_cubic_ang	519.47
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.6543255132888275
OPENEYE_Name	3-(4-hydroxy-3-methoxy-phenyl)-1-[2,4,6-trihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one
SMILES	c1cc(c(cc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1ccc(c(c1)OC)O)O
InChI	1/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3
InChI_3D	1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20-,21+,22-/m1/s1
AuxInfo	1/0/N:19,1,20,2,21,3,4,22,7,8,13,10,11,9,18,5,6,17,12,16,15,14,32,25,23,26,27,31,28,30,29,33,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s5;s6;s14;s15;s16;s17;;s7;s13s20;s18;d13;s14s18;s8;s10;s11;s12;s15;s16;s17;s22;s9s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-7.8636,-.5985,0;-8.8498,-.764,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-9.1987,-1.7067,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-9.8941,-3.5901,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;0,2.0104,0;-10.1849,-1.8721,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-8.9084,-3.4218,0;-7.69,-.1296,0;-9.1686,-.3788,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-9.9783,-3.0972,0;-9.81,-4.083,0;-10.387,-3.6743,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.5031,-1.4864,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI190810_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190810_s0.sdf