CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188933 (103211)

Formula C₈H₇O₄

MW 167.14

InChIKey MRIXVKKOHPQOFK-NECGXGTRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.099

PSA 66.76

MR 41.9163

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.4321

PM7_Total_Energy_ev -2260.25295

PM7_Electronic_Energy_ev -10772.6363

PM7_Dipole_Debye 12.4972

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.306

PM7_LUMO_Energy_ev 3.51

PM7_COSMO_Area_square_ang 184.76

PM7_COSMO_Volue_cubic_ang 183.41

PM7_Electron_Affinity_ev -3.51

PM7_Ionization_Energy_ev 5.306

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -0.898

PM7_Electronigativity_ev 0.898

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 0.09147050816696915

OPENEYE_Name 2-hydroxy-4-methoxy-benzoate

SMILES c1cc(cc(c1C(=O)[O-])O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)O

InChI 1/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1

InChI_3D 1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,1,3,5,4,6,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s7;d7;s6;s5s8;s1;s2;s3;s8;s8;s8;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;

Duplicates ChEBI188933

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	MRIXVKKOHPQOFK-NECGXGTRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.099
PSA	66.76
MR	41.9163
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.4321
PM7_Total_Energy_ev	-2260.25295
PM7_Electronic_Energy_ev	-10772.6363
PM7_Dipole_Debye	12.4972
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.306
PM7_LUMO_Energy_ev	3.51
PM7_COSMO_Area_square_ang	184.76
PM7_COSMO_Volue_cubic_ang	183.41
PM7_Electron_Affinity_ev	-3.51
PM7_Ionization_Energy_ev	5.306
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-0.898
PM7_Electronigativity_ev	0.898
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	0.09147050816696915
OPENEYE_Name	2-hydroxy-4-methoxy-benzoate
SMILES	c1cc(cc(c1C(=O)[O-])O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)O
InChI	1/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,3,5,4,6,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s7;d7;s6;s5s8;s1;s2;s3;s8;s8;s8;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;
Duplicates	ChEBI188933
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188933.sdf