CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193319_s0 (106674)

Formula C₁₅H₁₈O₁₀

MW 358.3

InChIKey QAUJYVUVGXGPAZ-ONDATJABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.86

logP -1.3196

PSA 173.98

MR 79.572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.31653

PM7_Total_Energy_ev -5038.58

PM7_Electronic_Energy_ev -35719.82404

PM7_Dipole_Debye 1.68393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 344.7

PM7_COSMO_Volue_cubic_ang 391.21

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.8544814403200713

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-(2-carboxyethyl)-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1CCC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)CCc1ccc(cc1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C15H18O10/c16-8-5-7(3-1-6(8)2-4-9(17)18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/f/h17,22H

InChI_3D 1S/C15H18O10/c16-8-5-7(3-1-6(8)2-4-9(17)18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,17,21,23,22,24,16,20,25,18/E:(17,18)(22,23)/F:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,21,17,23,22,24,20,16,25,18/rA:43cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s9;s10;s11;s12;s4;s8s14;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:3.5305,3.7227,0;2.5458,3.5487,0;2.8429,1.8392,0;4.1748,2.9511,0;2.1987,2.6108,0;3.8342,2.0054,0;-1.2132,2.441,0;7.1289,3.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1595,3.1252,0;6.1442,3.2993,0;-.5734,3.2096,0;7.7721,2.7077,0;0,2.0104,0;4.4751,1.2378,0;-2.1987,2.6108,0;7.4705,4.4133,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;2.2253,3.9325,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0724,3.6176,0;5.2465,2.6329,0;6.2313,2.807,0;6.0572,3.7917,0;4.9677,1.3234,0;-2.3716,3.08,0;7.9629,4.5003,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.sdf

Formula	C₁₅H₁₈O₁₀
MW	358.3
InChIKey	QAUJYVUVGXGPAZ-ONDATJABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.86
logP	-1.3196
PSA	173.98
MR	79.572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.31653
PM7_Total_Energy_ev	-5038.58
PM7_Electronic_Energy_ev	-35719.82404
PM7_Dipole_Debye	1.68393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	344.7
PM7_COSMO_Volue_cubic_ang	391.21
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.8544814403200713
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-(2-carboxyethyl)-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1CCC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)CCc1ccc(cc1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C15H18O10/c16-8-5-7(3-1-6(8)2-4-9(17)18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/f/h17,22H
InChI_3D	1S/C15H18O10/c16-8-5-7(3-1-6(8)2-4-9(17)18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,17,21,23,22,24,16,20,25,18/E:(17,18)(22,23)/F:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,21,17,23,22,24,20,16,25,18/rA:43cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s9;s10;s11;s12;s4;s8s14;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:3.5305,3.7227,0;2.5458,3.5487,0;2.8429,1.8392,0;4.1748,2.9511,0;2.1987,2.6108,0;3.8342,2.0054,0;-1.2132,2.441,0;7.1289,3.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1595,3.1252,0;6.1442,3.2993,0;-.5734,3.2096,0;7.7721,2.7077,0;0,2.0104,0;4.4751,1.2378,0;-2.1987,2.6108,0;7.4705,4.4133,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;2.2253,3.9325,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0724,3.6176,0;5.2465,2.6329,0;6.2313,2.807,0;6.0572,3.7917,0;4.9677,1.3234,0;-2.3716,3.08,0;7.9629,4.5003,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193319_s0.sdf