CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185456_s0 (100086)

Formula C₁₇H₁₈O₁₀

MW 382.32

InChIKey JEVQYACDJJDKGA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -0.085

PSA 155.89

MR 87.6557

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.29837

PM7_Total_Energy_ev -5282.19

PM7_Electronic_Energy_ev -41250.22708

PM7_Dipole_Debye 5.50407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 345.38

PM7_COSMO_Volue_cubic_ang 410.49

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.2254814234016886

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-(5-acetyl-4-methoxy-benzofuran-6-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1coc2c1c(c(c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C)OC

Canonical_SMILES COc1c(C(=O)C)c(O[C@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)cc2c1cco2

InChI 1/C17H18O10/c1-6(18)10-9(5-8-7(3-4-25-8)14(10)24-2)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h3-5,11-13,15,17,19-21H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H18O10/c1-6(18)10-9(5-8-7(3-4-25-8)14(10)24-2)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h3-5,11-13,15,17,19-21H,1-2H3,(H,22,23)/t11-,12+,13+,15+,17+/m1/s1

AuxInfo 1/1/N:16,17,1,3,2,9,4,6,7,5,13,12,14,8,11,10,15,18,24,23,25,19,22,27,20,26,21/E:(22,23)/F:16,17,1,3,2,9,4,6,7,5,13,12,14,8,11,10,15,18,24,23,25,22,19,27,20,26,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;;s10;s11;s12;s13;s14;s9;;d9;d10;s3s6;s11s15;s10;s12;s13;s14;s7s15;s8s17;s1;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;/rC:2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-3.1468,2.3354,0;-2.5002,3.0982,0;-2.1555,4.0425,0;-1.17,4.2123,0;-.5257,3.4475,0;-.8705,2.5032,0;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;-2.8094,1.394,0;2.6938,1.3169,0;-1.8595,2.3238,0;-4.1307,2.5138,0;-2.1504,5.7925,0;.3456,5.0873,0;.3403,2.9475,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.9325,3.3495,0;-2.6477,4.1303,0;-1.3401,4.6825,0;-.2047,3.8308,0;-.378,2.4169,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-4.454,2.1324,0;-2.5827,6.0437,0;.3456,5.5873,0;.7733,3.1975,0;

Duplicates ChEBI185456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.sdf

Formula	C₁₇H₁₈O₁₀
MW	382.32
InChIKey	JEVQYACDJJDKGA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-0.085
PSA	155.89
MR	87.6557
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.29837
PM7_Total_Energy_ev	-5282.19
PM7_Electronic_Energy_ev	-41250.22708
PM7_Dipole_Debye	5.50407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	345.38
PM7_COSMO_Volue_cubic_ang	410.49
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.2254814234016886
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(5-acetyl-4-methoxy-benzofuran-6-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1coc2c1c(c(c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C)OC
Canonical_SMILES	COc1c(C(=O)C)c(O[C@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)cc2c1cco2
InChI	1/C17H18O10/c1-6(18)10-9(5-8-7(3-4-25-8)14(10)24-2)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h3-5,11-13,15,17,19-21H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H18O10/c1-6(18)10-9(5-8-7(3-4-25-8)14(10)24-2)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h3-5,11-13,15,17,19-21H,1-2H3,(H,22,23)/t11-,12+,13+,15+,17+/m1/s1
AuxInfo	1/1/N:16,17,1,3,2,9,4,6,7,5,13,12,14,8,11,10,15,18,24,23,25,19,22,27,20,26,21/E:(22,23)/F:16,17,1,3,2,9,4,6,7,5,13,12,14,8,11,10,15,18,24,23,25,22,19,27,20,26,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;;s10;s11;s12;s13;s14;s9;;d9;d10;s3s6;s11s15;s10;s12;s13;s14;s7s15;s8s17;s1;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;/rC:2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-3.1468,2.3354,0;-2.5002,3.0982,0;-2.1555,4.0425,0;-1.17,4.2123,0;-.5257,3.4475,0;-.8705,2.5032,0;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;-2.8094,1.394,0;2.6938,1.3169,0;-1.8595,2.3238,0;-4.1307,2.5138,0;-2.1504,5.7925,0;.3456,5.0873,0;.3403,2.9475,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.9325,3.3495,0;-2.6477,4.1303,0;-1.3401,4.6825,0;-.2047,3.8308,0;-.378,2.4169,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-4.454,2.1324,0;-2.5827,6.0437,0;.3456,5.5873,0;.7733,3.1975,0;
Duplicates	ChEBI185456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185456_s0.sdf