CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191966 (105673)

Formula C₈H₈O₄

MW 168.15

InChIKey XGDPKUKRQHHZTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.8844

PSA 66.76

MR 41.7675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.29539

PM7_Total_Energy_ev -2271.54707

PM7_Electronic_Energy_ev -11090.8575

PM7_Dipole_Debye 1.70487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 190.69

PM7_COSMO_Volue_cubic_ang 189.2

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.9323701888596703

OPENEYE_Name methyl 2,5-dihydroxybenzoate

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

Canonical_SMILES COC(=O)c1cc(O)ccc1O

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

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

AuxInfo 1/0/N:8,1,2,3,5,4,6,7,10,11,9,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;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;3.467,1.995,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI191966

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	XGDPKUKRQHHZTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.8844
PSA	66.76
MR	41.7675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.29539
PM7_Total_Energy_ev	-2271.54707
PM7_Electronic_Energy_ev	-11090.8575
PM7_Dipole_Debye	1.70487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	190.69
PM7_COSMO_Volue_cubic_ang	189.2
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.9323701888596703
OPENEYE_Name	methyl 2,5-dihydroxybenzoate
SMILES	c1cc(c(cc1O)C(=O)OC)O
Canonical_SMILES	COC(=O)c1cc(O)ccc1O
InChI	1/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChI_3D	1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
AuxInfo	1/0/N:8,1,2,3,5,4,6,7,10,11,9,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;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;3.467,1.995,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI191966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191966.sdf