CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17866 (6686)

Formula C₁₄H₉O₉

MW 321.22

InChIKey COVFEVWNJUOYRL-MUJWQAHWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.132

PSA 164.75

MR 74.9168

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.11045

PM7_Total_Energy_ev -4499.87989

PM7_Electronic_Energy_ev -28086.00539

PM7_Dipole_Debye 19.83397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.35

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 304.13

PM7_COSMO_Volue_cubic_ang 324.8

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 5.35

PM7_Energy_Gap_ev 6.101

PM7_Global_Hardness_ev 3.0505

PM7_Global_Softness_ev 0.327815112276676

PM7_Chemical_Potential_ev -2.2995

PM7_Electronigativity_ev 2.2995

PM7_Back_Donation_Energy_ev -0.762625

PM7_Electrophilicity_ev 0.8666940255695788

OPENEYE_Name 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoate

SMILES c1c(cc(c(c1O)O)OC(=O)c2cc(c(c(c2)O)O)O)C(=O)[O-]

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O

InChI 1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1/fC14H9O9/q-1

InChI_3D 1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,7,10,12,11,13,14,19,20,18,22,21,15,16,17,23/E:(2,3)(7,8)(15,16)(20,21)/F:m/E:m/rA:32nCCCCCCCCCCCCCCO-OOOOOOOOHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;s13;d13;d14;s7;s8;s9;s11;s12;s10s14;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;;2.6054,3.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;0,2.0104,0;4.3495,4.4976,0;0,-1,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;.8734,3.5027,0;-1.735,2.0001,0;3.4775,5.9976,0;5.2036,2.9874,0;0,3.0104,0;5.217,4.9951,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-2.1673,1.7489,0;3.0445,6.2476,0;5.6381,3.2349,0;-.433,3.2604,0;5.2184,5.4951,0;

Duplicates ChEBI17866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.sdf

Formula	C₁₄H₉O₉
MW	321.22
InChIKey	COVFEVWNJUOYRL-MUJWQAHWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.132
PSA	164.75
MR	74.9168
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.11045
PM7_Total_Energy_ev	-4499.87989
PM7_Electronic_Energy_ev	-28086.00539
PM7_Dipole_Debye	19.83397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.35
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	304.13
PM7_COSMO_Volue_cubic_ang	324.8
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	5.35
PM7_Energy_Gap_ev	6.101
PM7_Global_Hardness_ev	3.0505
PM7_Global_Softness_ev	0.327815112276676
PM7_Chemical_Potential_ev	-2.2995
PM7_Electronigativity_ev	2.2995
PM7_Back_Donation_Energy_ev	-0.762625
PM7_Electrophilicity_ev	0.8666940255695788
OPENEYE_Name	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoate
SMILES	c1c(cc(c(c1O)O)OC(=O)c2cc(c(c(c2)O)O)O)C(=O)[O-]
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
InChI	1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1/fC14H9O9/q-1
InChI_3D	1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,7,10,12,11,13,14,19,20,18,22,21,15,16,17,23/E:(2,3)(7,8)(15,16)(20,21)/F:m/E:m/rA:32nCCCCCCCCCCCCCCO-OOOOOOOOHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;s13;d13;d14;s7;s8;s9;s11;s12;s10s14;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;;2.6054,3.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;0,2.0104,0;4.3495,4.4976,0;0,-1,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;.8734,3.5027,0;-1.735,2.0001,0;3.4775,5.9976,0;5.2036,2.9874,0;0,3.0104,0;5.217,4.9951,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-2.1673,1.7489,0;3.0445,6.2476,0;5.6381,3.2349,0;-.433,3.2604,0;5.2184,5.4951,0;
Duplicates	ChEBI17866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17866.sdf