CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36241 (11774)

Formula C₇H₅O₄

MW 153.11

InChIKey YQUVCSBJEUQKSH-XETGSTGUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.796

PSA 77.76

MR 37.4473

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.78742

PM7_Total_Energy_ev -2110.07138

PM7_Electronic_Energy_ev -9247.59011

PM7_Dipole_Debye 11.08847

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.024

PM7_LUMO_Energy_ev 3.186

PM7_COSMO_Area_square_ang 168.35

PM7_COSMO_Volue_cubic_ang 164.58

PM7_Electron_Affinity_ev -3.186

PM7_Ionization_Energy_ev 5.024

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -0.919

PM7_Electronigativity_ev 0.919

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 0.10286979293544458

OPENEYE_Name 3,4-dihydroxybenzoate

SMILES c1cc(c(cc1C(=O)[O-])O)O

Canonical_SMILES OC(=O)c1ccc(c(c1)O)O

InChI 1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1

InChI_3D 1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/F:m/E:m/rA:16nCCCCCCCO-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI36241

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.sdf

Formula	C₇H₅O₄
MW	153.11
InChIKey	YQUVCSBJEUQKSH-XETGSTGUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.796
PSA	77.76
MR	37.4473
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.78742
PM7_Total_Energy_ev	-2110.07138
PM7_Electronic_Energy_ev	-9247.59011
PM7_Dipole_Debye	11.08847
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.024
PM7_LUMO_Energy_ev	3.186
PM7_COSMO_Area_square_ang	168.35
PM7_COSMO_Volue_cubic_ang	164.58
PM7_Electron_Affinity_ev	-3.186
PM7_Ionization_Energy_ev	5.024
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-0.919
PM7_Electronigativity_ev	0.919
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	0.10286979293544458
OPENEYE_Name	3,4-dihydroxybenzoate
SMILES	c1cc(c(cc1C(=O)[O-])O)O
Canonical_SMILES	OC(=O)c1ccc(c(c1)O)O
InChI	1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1
InChI_3D	1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/F:m/E:m/rA:16nCCCCCCCO-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI36241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36241.sdf