CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36656 (11932)

Formula C₈H₅O₃

MW 149.13

InChIKey FAQJJMHZNSSFSM-KAVPEALVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 0.9539

PSA 54.37

MR 38.4083

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.58725

PM7_Total_Energy_ev -1937.31253

PM7_Electronic_Energy_ev -8621.42497

PM7_Dipole_Debye 12.13208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.751

PM7_LUMO_Energy_ev 2.622

PM7_COSMO_Area_square_ang 171.94

PM7_COSMO_Volue_cubic_ang 169.6

PM7_Electron_Affinity_ev -2.622

PM7_Ionization_Energy_ev 4.751

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -1.0645

PM7_Electronigativity_ev 1.0645

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 0.15369052624440527

OPENEYE_Name 2-oxo-2-phenyl-acetate

SMILES c1ccc(cc1)C(=O)C(=O)[O-]

Canonical_SMILES O=C(c1ccccc1)C(=O)O

InChI 1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1

InChI_3D 1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:16nCCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI36656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.sdf

Formula	C₈H₅O₃
MW	149.13
InChIKey	FAQJJMHZNSSFSM-KAVPEALVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	0.9539
PSA	54.37
MR	38.4083
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.58725
PM7_Total_Energy_ev	-1937.31253
PM7_Electronic_Energy_ev	-8621.42497
PM7_Dipole_Debye	12.13208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.751
PM7_LUMO_Energy_ev	2.622
PM7_COSMO_Area_square_ang	171.94
PM7_COSMO_Volue_cubic_ang	169.6
PM7_Electron_Affinity_ev	-2.622
PM7_Ionization_Energy_ev	4.751
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-1.0645
PM7_Electronigativity_ev	1.0645
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	0.15369052624440527
OPENEYE_Name	2-oxo-2-phenyl-acetate
SMILES	c1ccc(cc1)C(=O)C(=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)C(=O)O
InChI	1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1
InChI_3D	1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:16nCCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI36656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36656.sdf