CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190060_s0 (104159)

Formula C₁₈H₂₂O₁₀

MW 398.37

InChIKey FQTKOEVCGAVVIG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -0.3627

PSA 159.05

MR 93.203

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.52392

PM7_Total_Energy_ev -5459.62025

PM7_Electronic_Energy_ev -44025.90952

PM7_Dipole_Debye 2.42239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 368.16

PM7_COSMO_Volue_cubic_ang 445.27

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.893012180558873

OPENEYE_Name 3-[4-methoxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuran-5-yl]propanoic acid

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occc3c(c2CCC(=O)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/t12-,14-,15+,16+,18-/m1/s1

AuxInfo 1/1/N:15,16,17,1,3,2,18,5,4,6,7,13,9,11,10,12,8,14,26,19,22,24,23,25,28,20,27,21/E:(20,21)/F:15,16,17,1,3,2,18,5,4,6,7,13,9,11,10,12,8,14,26,22,19,24,23,25,28,20,27,21/rA:50cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;;s10;s10;s11;s12;;s5;s9s16;s13;d9;s3s6;s13s14;s9;s10;s11;s12;s18;s7s14;s8s15;s1;s2;s3;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/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;-2.5959,-1.5038,0;-1.17,4.2123,0;-2.1555,4.0425,0;-.5257,3.4475,0;-2.5002,3.0982,0;-.8705,2.5032,0;1.7332,-1.9983,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-3.6317,1.7632,0;-3.4627,-1.005,0;2.6938,1.3169,0;-1.8595,2.3238,0;-2.5945,-2.5038,0;.3456,5.0873,0;-2.1504,5.7925,0;.3403,2.9475,0;-4.2782,1.0003,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-1.3401,4.6825,0;-2.6477,4.1303,0;-.2047,3.8308,0;-2.9325,3.3495,0;-.378,2.4169,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-4.0131,2.0865,0;-3.2503,1.4399,0;-3.0271,-2.7544,0;.3456,5.5873,0;-2.5827,6.0437,0;.7733,3.1975,0;-4.7702,1.0896,0;

Duplicates ChEBI190060_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.sdf

Formula	C₁₈H₂₂O₁₀
MW	398.37
InChIKey	FQTKOEVCGAVVIG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-0.3627
PSA	159.05
MR	93.203
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.52392
PM7_Total_Energy_ev	-5459.62025
PM7_Electronic_Energy_ev	-44025.90952
PM7_Dipole_Debye	2.42239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	368.16
PM7_COSMO_Volue_cubic_ang	445.27
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.893012180558873
OPENEYE_Name	3-[4-methoxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuran-5-yl]propanoic acid
SMILES	c1coc2c1c(c(c(c2)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occc3c(c2CCC(=O)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/t12-,14-,15+,16+,18-/m1/s1
AuxInfo	1/1/N:15,16,17,1,3,2,18,5,4,6,7,13,9,11,10,12,8,14,26,19,22,24,23,25,28,20,27,21/E:(20,21)/F:15,16,17,1,3,2,18,5,4,6,7,13,9,11,10,12,8,14,26,22,19,24,23,25,28,20,27,21/rA:50cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;;s10;s10;s11;s12;;s5;s9s16;s13;d9;s3s6;s13s14;s9;s10;s11;s12;s18;s7s14;s8s15;s1;s2;s3;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/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;-2.5959,-1.5038,0;-1.17,4.2123,0;-2.1555,4.0425,0;-.5257,3.4475,0;-2.5002,3.0982,0;-.8705,2.5032,0;1.7332,-1.9983,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-3.6317,1.7632,0;-3.4627,-1.005,0;2.6938,1.3169,0;-1.8595,2.3238,0;-2.5945,-2.5038,0;.3456,5.0873,0;-2.1504,5.7925,0;.3403,2.9475,0;-4.2782,1.0003,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-1.3401,4.6825,0;-2.6477,4.1303,0;-.2047,3.8308,0;-2.9325,3.3495,0;-.378,2.4169,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-4.0131,2.0865,0;-3.2503,1.4399,0;-3.0271,-2.7544,0;.3456,5.5873,0;-2.5827,6.0437,0;.7733,3.1975,0;-4.7702,1.0896,0;
Duplicates	ChEBI190060_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190060_s0.sdf