CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20415 (7227)

Formula C₈H₈O₄

MW 168.15

InChIKey DSQWHAJLUOQMFI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 0.5827

PSA 77.76

MR 41.5521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.88111

PM7_Total_Energy_ev -2271.83317

PM7_Electronic_Energy_ev -10941.65836

PM7_Dipole_Debye 4.80672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 188.66

PM7_COSMO_Volue_cubic_ang 186.83

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.9663032818964554

OPENEYE_Name 2-hydroxy-4-(hydroxymethyl)benzoic acid

SMILES c1cc(cc(c1C(=O)O)O)CO

Canonical_SMILES OCc1ccc(c(c1)O)C(=O)O

InChI 1/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)

AuxInfo 1/1/N:2,1,3,8,5,4,6,7,12,10,9,11/E:(11,12)/F:2,1,3,8,5,4,6,7,12,10,11,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s7;s8;s1;s2;s3;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;-3.0333,1.7463,0;3.0315,-.2556,0;

Duplicates ChEBI20415

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	DSQWHAJLUOQMFI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	0.5827
PSA	77.76
MR	41.5521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.88111
PM7_Total_Energy_ev	-2271.83317
PM7_Electronic_Energy_ev	-10941.65836
PM7_Dipole_Debye	4.80672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	188.66
PM7_COSMO_Volue_cubic_ang	186.83
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.9663032818964554
OPENEYE_Name	2-hydroxy-4-(hydroxymethyl)benzoic acid
SMILES	c1cc(cc(c1C(=O)O)O)CO
Canonical_SMILES	OCc1ccc(c(c1)O)C(=O)O
InChI	1/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)
AuxInfo	1/1/N:2,1,3,8,5,4,6,7,12,10,9,11/E:(11,12)/F:2,1,3,8,5,4,6,7,12,10,11,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s7;s8;s1;s2;s3;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;-3.0333,1.7463,0;3.0315,-.2556,0;
Duplicates	ChEBI20415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20415.sdf