CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189740 (103885)

Formula C₁₄H₁₈O₈

MW 314.29

InChIKey HEIHXCBRTPYOMU-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -1.5076

PSA 136.68

MR 72.132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.60669

PM7_Total_Energy_ev -4324.52179

PM7_Electronic_Energy_ev -29600.86243

PM7_Dipole_Debye 2.39995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 316.79

PM7_COSMO_Volue_cubic_ang 350.87

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.3746731289449956

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

SMILES c1cc(ccc1CCO)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OCCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,10,9,11,8,7,12,21,19,18,20,15,17,22,16/E:(1,2)(3,4)(19,20)/F:1,2,3,4,13,14,5,6,10,9,11,8,7,12,21,19,18,20,17,15,22,16/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5;s13;d7;s8s12;s7;s9;s10;s11;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;6.1509,3.2917,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.1364,3.4614,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;6.066,3.7844,0;6.2358,2.7989,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.3092,3.9306,0;

Duplicates ChEBI189740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.sdf

Formula	C₁₄H₁₈O₈
MW	314.29
InChIKey	HEIHXCBRTPYOMU-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-1.5076
PSA	136.68
MR	72.132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.60669
PM7_Total_Energy_ev	-4324.52179
PM7_Electronic_Energy_ev	-29600.86243
PM7_Dipole_Debye	2.39995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	316.79
PM7_COSMO_Volue_cubic_ang	350.87
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.3746731289449956
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CCO)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OCCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,10,9,11,8,7,12,21,19,18,20,15,17,22,16/E:(1,2)(3,4)(19,20)/F:1,2,3,4,13,14,5,6,10,9,11,8,7,12,21,19,18,20,17,15,22,16/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5;s13;d7;s8s12;s7;s9;s10;s11;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;6.1509,3.2917,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.1364,3.4614,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;6.066,3.7844,0;6.2358,2.7989,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.3092,3.9306,0;
Duplicates	ChEBI189740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189740.sdf