CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185059_s0 (99726)

Formula C₁₃H₁₄O₉

MW 314.25

InChIKey NAPPBXXQXKMDNU-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

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 -1.14

logP -1.5588

PSA 153.75

MR 68.0077

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.28544

PM7_Total_Energy_ev -4443.00323

PM7_Electronic_Energy_ev -29429.33969

PM7_Dipole_Debye 4.98444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 299.96

PM7_COSMO_Volue_cubic_ang 330.27

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 3.506251851851852

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-hydroxybenzoyl)oxy-tetrahydropyran-2-carboxylic acid

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

Canonical_SMILES OC(=O)[C@H]1O[C@@H](OC(=O)c2cccc(c2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H14O9/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/f/h18H

InChI_3D 1S/C13H14O9/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9-,10-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,10,12,9,8,7,13,17,20,19,21,15,18,14,16,22/E:(18,19)/F:1,2,3,4,5,6,11,10,12,9,8,7,13,17,20,19,21,18,15,14,16,22/rA:36cCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s9;s10;s11;s12;d7;d8;s9s13;s6;s8;s10;s11;s12;s7s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:.6221,5.8573,0;.2805,4.9175,0;1.6125,6.0294,0;1.9095,4.32,0;.9192,4.1479,0;2.2612,5.2617,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;3.2464,5.4329,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.3011,6.2407,0;-.2121,4.8319,0;1.7833,6.4994,0;2.2288,3.9353,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4186,5.9023,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI185059_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.sdf

Formula	C₁₃H₁₄O₉
MW	314.25
InChIKey	NAPPBXXQXKMDNU-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
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	-1.14
logP	-1.5588
PSA	153.75
MR	68.0077
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.28544
PM7_Total_Energy_ev	-4443.00323
PM7_Electronic_Energy_ev	-29429.33969
PM7_Dipole_Debye	4.98444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	299.96
PM7_COSMO_Volue_cubic_ang	330.27
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	3.506251851851852
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-hydroxybenzoyl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](OC(=O)c2cccc(c2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H14O9/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/f/h18H
InChI_3D	1S/C13H14O9/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9-,10-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,10,12,9,8,7,13,17,20,19,21,15,18,14,16,22/E:(18,19)/F:1,2,3,4,5,6,11,10,12,9,8,7,13,17,20,19,21,18,15,14,16,22/rA:36cCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s9;s10;s11;s12;d7;d8;s9s13;s6;s8;s10;s11;s12;s7s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:.6221,5.8573,0;.2805,4.9175,0;1.6125,6.0294,0;1.9095,4.32,0;.9192,4.1479,0;2.2612,5.2617,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;3.2464,5.4329,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.3011,6.2407,0;-.2121,4.8319,0;1.7833,6.4994,0;2.2288,3.9353,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4186,5.9023,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI185059_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185059_s0.sdf