CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30814 (8952)

Formula C₁₄H₁₀O₉

MW 322.23

InChIKey COVFEVWNJUOYRL-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.19

logP 1.132

PSA 164.75

MR 74.9168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.68107

PM7_Total_Energy_ev -4511.67018

PM7_Electronic_Energy_ev -28485.93461

PM7_Dipole_Debye 2.43129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 307.74

PM7_COSMO_Volue_cubic_ang 329.73

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 3.444875121124031

OPENEYE_Name 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)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)/f/h20H

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:3,1,2,4,6,5,7,8,9,10,11,12,13,14,17,18,19,20,21,15,22,16,23/E:(2,3)(7,8)(15,16)(20,21)/F:3,1,2,4,6,5,7,8,9,10,11,12,13,14,17,18,19,20,21,22,15,16,23/E:(2,3)(7,8)(15,16)/rA:33nCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s6;s5;d13;d14;s7;s8;s9;s11;s12;s13;s10s14;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-4.5051,0;1.738,-3,0;;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;.003,-4.0051,0;.866,-2.5,0;0,2.0104,0;-.0059,-3,0;2.6056,-4.4975,0;0,-1,0;2.6085,-5.4975,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;-.8601,-4.5102,0;0,3.0104,0;-.8734,-2.5026,0;3.4701,-3.9949,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-5.0051,0;2.1707,-2.7494,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.8571,-5.0102,0;-.433,3.2604,0;-1.3057,-2.7538,0;3.9039,-4.2437,0;

Duplicates ChEBI30814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.sdf

Formula	C₁₄H₁₀O₉
MW	322.23
InChIKey	COVFEVWNJUOYRL-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.19
logP	1.132
PSA	164.75
MR	74.9168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.68107
PM7_Total_Energy_ev	-4511.67018
PM7_Electronic_Energy_ev	-28485.93461
PM7_Dipole_Debye	2.43129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	307.74
PM7_COSMO_Volue_cubic_ang	329.73
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	3.444875121124031
OPENEYE_Name	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)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)/f/h20H
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:3,1,2,4,6,5,7,8,9,10,11,12,13,14,17,18,19,20,21,15,22,16,23/E:(2,3)(7,8)(15,16)(20,21)/F:3,1,2,4,6,5,7,8,9,10,11,12,13,14,17,18,19,20,21,22,15,16,23/E:(2,3)(7,8)(15,16)/rA:33nCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s6;s5;d13;d14;s7;s8;s9;s11;s12;s13;s10s14;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-4.5051,0;1.738,-3,0;;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;.003,-4.0051,0;.866,-2.5,0;0,2.0104,0;-.0059,-3,0;2.6056,-4.4975,0;0,-1,0;2.6085,-5.4975,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;-.8601,-4.5102,0;0,3.0104,0;-.8734,-2.5026,0;3.4701,-3.9949,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-5.0051,0;2.1707,-2.7494,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.8571,-5.0102,0;-.433,3.2604,0;-1.3057,-2.7538,0;3.9039,-4.2437,0;
Duplicates	ChEBI30814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30814.sdf