CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192126_s0 (105788)

Formula C₁₄H₁₆O₉

MW 328.27

InChIKey IEDBQYRSZXEZNT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -1.6299

PSA 153.75

MR 72.5932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.13892

PM7_Total_Energy_ev -4593.17597

PM7_Electronic_Energy_ev -31195.31031

PM7_Dipole_Debye 1.74957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 322.74

PM7_COSMO_Volue_cubic_ang 351.3

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.623432938856016

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-(3-hydroxyphenyl)acetyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O=C(Cc1cccc(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H16O9/c15-7-3-1-2-6(4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H16O9/c15-7-3-1-2-6(4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)/t9-,10-,11-,12-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,8,11,10,12,9,7,13,18,16,21,20,22,15,19,23,17/E:(20,21)/F:1,2,3,4,14,5,6,8,11,10,12,9,7,13,18,16,21,20,22,19,15,23,17/rA:39cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s9;s10;s11;s12;s5s8;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;/rC:.9678,6.7957,0;.6262,5.8558,0;1.9582,6.9678,0;2.2552,5.2584,0;1.2649,5.0863,0;2.6069,6.2,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.5922,6.3712,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.6468,7.179,0;.1336,5.7702,0;2.129,7.4377,0;2.5745,4.8736,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;3.7643,6.8406,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI192126_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.sdf

Formula	C₁₄H₁₆O₉
MW	328.27
InChIKey	IEDBQYRSZXEZNT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-1.6299
PSA	153.75
MR	72.5932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.13892
PM7_Total_Energy_ev	-4593.17597
PM7_Electronic_Energy_ev	-31195.31031
PM7_Dipole_Debye	1.74957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	322.74
PM7_COSMO_Volue_cubic_ang	351.3
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.623432938856016
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-(3-hydroxyphenyl)acetyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O=C(Cc1cccc(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H16O9/c15-7-3-1-2-6(4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H16O9/c15-7-3-1-2-6(4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)/t9-,10-,11-,12-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,8,11,10,12,9,7,13,18,16,21,20,22,15,19,23,17/E:(20,21)/F:1,2,3,4,14,5,6,8,11,10,12,9,7,13,18,16,21,20,22,19,15,23,17/rA:39cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s9;s10;s11;s12;s5s8;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;/rC:.9678,6.7957,0;.6262,5.8558,0;1.9582,6.9678,0;2.2552,5.2584,0;1.2649,5.0863,0;2.6069,6.2,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.5922,6.3712,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.6468,7.179,0;.1336,5.7702,0;2.129,7.4377,0;2.5745,4.8736,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;3.7643,6.8406,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI192126_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192126_s0.sdf