CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188437_s0 (102765)

Formula C₁₅H₂₀O₉

MW 344.32

InChIKey ACXHQCFMOARBQJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP -0.7658

PSA 145.91

MR 79.4852

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.69323

PM7_Total_Energy_ev -4769.30705

PM7_Electronic_Energy_ev -35459.03187

PM7_Dipole_Debye 4.09856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 384.36

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.415406439890385

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-(4-ethyl-5-hydroxy-2-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(c(cc(c1OC)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CC

Canonical_SMILES COc1cc(CC)c(cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C15H20O9/c1-3-6-4-8(22-2)9(5-7(6)16)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h4-5,10-13,15-19H,3H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H20O9/c1-3-6-4-8(22-2)9(5-7(6)16)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h4-5,10-13,15-19H,3H2,1-2H3,(H,20,21)/t10-,11+,12+,13+,15+/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,5,4,6,10,9,11,8,7,12,18,21,20,22,16,19,24,23,17/E:(20,21)/F:13,14,15,1,2,3,5,4,6,10,9,11,8,7,12,18,21,20,22,19,16,24,23,17/rA:44cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;s8;s9;s10;s11;;;s3s13;d7;s8s12;s5;s7;s9;s10;s11;s6s12;s4s14;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:3.5424,3.7226,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.8369,2.0128,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.1509,3.2917,0;2.2627,5.2597,0;5.1654,3.1219,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9143,4.3224,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.2358,2.7989,0;6.066,3.7844,0;6.6436,3.3766,0;2.7314,5.0854,0;2.437,5.7283,0;1.7941,5.4339,0;5.2503,2.6292,0;5.0805,3.6146,0;4.3056,.7757,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI188437_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.sdf

Formula	C₁₅H₂₀O₉
MW	344.32
InChIKey	ACXHQCFMOARBQJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	-0.7658
PSA	145.91
MR	79.4852
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.69323
PM7_Total_Energy_ev	-4769.30705
PM7_Electronic_Energy_ev	-35459.03187
PM7_Dipole_Debye	4.09856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	384.36
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.415406439890385
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(4-ethyl-5-hydroxy-2-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(cc(c1OC)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CC
Canonical_SMILES	COc1cc(CC)c(cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C15H20O9/c1-3-6-4-8(22-2)9(5-7(6)16)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h4-5,10-13,15-19H,3H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H20O9/c1-3-6-4-8(22-2)9(5-7(6)16)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h4-5,10-13,15-19H,3H2,1-2H3,(H,20,21)/t10-,11+,12+,13+,15+/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,5,4,6,10,9,11,8,7,12,18,21,20,22,16,19,24,23,17/E:(20,21)/F:13,14,15,1,2,3,5,4,6,10,9,11,8,7,12,18,21,20,22,19,16,24,23,17/rA:44cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;s8;s9;s10;s11;;;s3s13;d7;s8s12;s5;s7;s9;s10;s11;s6s12;s4s14;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:3.5424,3.7226,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.8369,2.0128,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.1509,3.2917,0;2.2627,5.2597,0;5.1654,3.1219,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9143,4.3224,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.2358,2.7989,0;6.066,3.7844,0;6.6436,3.3766,0;2.7314,5.0854,0;2.437,5.7283,0;1.7941,5.4339,0;5.2503,2.6292,0;5.0805,3.6146,0;4.3056,.7757,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI188437_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188437_s0.sdf