CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48999 (14149)

Formula C₈H₇O₃

MW 151.14

InChIKey XQXPVVBIMDBYFF-QOILLHESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.0193

PSA 57.53

MR 40.0098

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.41209

PM7_Total_Energy_ev -1964.86399

PM7_Electronic_Energy_ev -8991.20676

PM7_Dipole_Debye 12.28242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.561

PM7_LUMO_Energy_ev 3.09

PM7_COSMO_Area_square_ang 178.11

PM7_COSMO_Volue_cubic_ang 178

PM7_Electron_Affinity_ev -3.09

PM7_Ionization_Energy_ev 4.561

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -0.7355

PM7_Electronigativity_ev 0.7355

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 0.07070451574957522

OPENEYE_Name 2-(4-hydroxyphenyl)acetate

SMILES c1cc(ccc1CC(=O)[O-])O

Canonical_SMILES OC(=O)Cc1ccc(cc1)O

InChI 1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1

InChI_3D 1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI48999

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	XQXPVVBIMDBYFF-QOILLHESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.0193
PSA	57.53
MR	40.0098
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.41209
PM7_Total_Energy_ev	-1964.86399
PM7_Electronic_Energy_ev	-8991.20676
PM7_Dipole_Debye	12.28242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.561
PM7_LUMO_Energy_ev	3.09
PM7_COSMO_Area_square_ang	178.11
PM7_COSMO_Volue_cubic_ang	178
PM7_Electron_Affinity_ev	-3.09
PM7_Ionization_Energy_ev	4.561
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-0.7355
PM7_Electronigativity_ev	0.7355
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	0.07070451574957522
OPENEYE_Name	2-(4-hydroxyphenyl)acetate
SMILES	c1cc(ccc1CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)O
InChI	1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1
InChI_3D	1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI48999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48999.sdf