CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16162 (5433)

Formula C₈H₇O₄

MW 167.14

InChIKey AMKYESDOVDKZKV-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 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 0.54

logP 1.1044

PSA 77.76

MR 42.4133

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.73236

PM7_Total_Energy_ev -2260.86333

PM7_Electronic_Energy_ev -10926.27613

PM7_Dipole_Debye 9.87197

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.338

PM7_LUMO_Energy_ev 3.518

PM7_COSMO_Area_square_ang 180.27

PM7_COSMO_Volue_cubic_ang 182.1

PM7_Electron_Affinity_ev -3.518

PM7_Ionization_Energy_ev 5.338

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -0.91

PM7_Electronigativity_ev 0.91

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 0.09350722673893405

OPENEYE_Name 2,4-dihydroxy-6-methyl-benzoate

SMILES c1c(c(c(cc1O)O)C(=O)[O-])C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C(=O)O

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

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

AuxInfo 1/1/N:8,1,2,4,5,6,3,7,11,12,9,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s7;d7;s5;s6;s1;s2;s8;s8;s8;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI16162

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	AMKYESDOVDKZKV-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	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	0.54
logP	1.1044
PSA	77.76
MR	42.4133
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.73236
PM7_Total_Energy_ev	-2260.86333
PM7_Electronic_Energy_ev	-10926.27613
PM7_Dipole_Debye	9.87197
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.338
PM7_LUMO_Energy_ev	3.518
PM7_COSMO_Area_square_ang	180.27
PM7_COSMO_Volue_cubic_ang	182.1
PM7_Electron_Affinity_ev	-3.518
PM7_Ionization_Energy_ev	5.338
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-0.91
PM7_Electronigativity_ev	0.91
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	0.09350722673893405
OPENEYE_Name	2,4-dihydroxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1O)O)C(=O)[O-])C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C(=O)O
InChI	1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,4,5,6,3,7,11,12,9,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s7;d7;s5;s6;s1;s2;s8;s8;s8;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI16162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16162.sdf