CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17189 (6208)

Formula C₇H₆O₄

MW 154.12

InChIKey WXTMDXOMEHJXQO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.796

PSA 77.76

MR 37.4473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.0129

PM7_Total_Energy_ev -2121.97276

PM7_Electronic_Energy_ev -9611.71911

PM7_Dipole_Debye 2.01043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 169.19

PM7_COSMO_Volue_cubic_ang 166.2

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.1509833212472804

OPENEYE_Name 2,5-dihydroxybenzoic acid

SMILES c1cc(c(cc1O)C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)C(=O)O)O

InChI 1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,10,8,11/E:(10,11)/F:1,2,3,5,4,6,7,9,10,11,8/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI17189

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	WXTMDXOMEHJXQO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.796
PSA	77.76
MR	37.4473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.0129
PM7_Total_Energy_ev	-2121.97276
PM7_Electronic_Energy_ev	-9611.71911
PM7_Dipole_Debye	2.01043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	169.19
PM7_COSMO_Volue_cubic_ang	166.2
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.1509833212472804
OPENEYE_Name	2,5-dihydroxybenzoic acid
SMILES	c1cc(c(cc1O)C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)C(=O)O)O
InChI	1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H
InChI_3D	1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,10,8,11/E:(10,11)/F:1,2,3,5,4,6,7,9,10,11,8/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI17189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17189.sdf