CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191424_s0 (105239)

Formula C₁₄H₁₆O₈

MW 312.28

InChIKey UIWCACFKVYEDFE-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP -0.6938

PSA 136.68

MR 73.3112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.99869

PM7_Total_Energy_ev -4296.87915

PM7_Electronic_Energy_ev -29508.58032

PM7_Dipole_Debye 1.73021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 307.81

PM7_COSMO_Volue_cubic_ang 346.15

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.81888889212828

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

SMILES c1cc(cc(c1C=C)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES C=Cc1ccc(cc1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H16O8/c1-2-6-3-4-7(5-8(6)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14-18H,1H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H16O8/c1-2-6-3-4-7(5-8(6)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14-18H,1H2,(H,19,20)/t9-,10-,11-,12-,14+/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,12,11,13,10,9,14,17,20,19,21,15,18,22,16/E:(19,20)/F:7,8,1,2,3,4,5,6,12,11,13,10,9,14,17,20,19,21,18,15,22,16/rA:38cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s10;s11;s12;s13;d9;s10s14;s6;s9;s11;s12;s13;s5s14;s1;s2;s3;s7;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/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;5.5011,4.0651,0;5.1595,3.1252,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;2.2253,3.9325,0;2.6694,1.3703,0;5.1795,4.4479,0;5.9934,4.1521,0;5.4811,2.7424,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9677,1.3234,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI191424_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.sdf

Formula	C₁₄H₁₆O₈
MW	312.28
InChIKey	UIWCACFKVYEDFE-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	-0.6938
PSA	136.68
MR	73.3112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.99869
PM7_Total_Energy_ev	-4296.87915
PM7_Electronic_Energy_ev	-29508.58032
PM7_Dipole_Debye	1.73021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	307.81
PM7_COSMO_Volue_cubic_ang	346.15
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.81888889212828
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-hydroxy-4-vinyl-phenoxy)tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1C=C)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	C=Cc1ccc(cc1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H16O8/c1-2-6-3-4-7(5-8(6)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14-18H,1H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H16O8/c1-2-6-3-4-7(5-8(6)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14-18H,1H2,(H,19,20)/t9-,10-,11-,12-,14+/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,12,11,13,10,9,14,17,20,19,21,15,18,22,16/E:(19,20)/F:7,8,1,2,3,4,5,6,12,11,13,10,9,14,17,20,19,21,18,15,22,16/rA:38cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s10;s11;s12;s13;d9;s10s14;s6;s9;s11;s12;s13;s5s14;s1;s2;s3;s7;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/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;5.5011,4.0651,0;5.1595,3.1252,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;2.2253,3.9325,0;2.6694,1.3703,0;5.1795,4.4479,0;5.9934,4.1521,0;5.4811,2.7424,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9677,1.3234,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI191424_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191424_s0.sdf