CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22731_t0 (7401)

Formula C₉H₇O₃

MW 163.15

InChIKey HXUIDZOMTRMIOE-NOPMDLMANA-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 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 1.33

logP 1.344

PSA 54.37

MR 43.2153

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.25921

PM7_Total_Energy_ev -2087.58686

PM7_Electronic_Energy_ev -10166.68008

PM7_Dipole_Debye 10.28089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.945

PM7_LUMO_Energy_ev 2.626

PM7_COSMO_Area_square_ang 186.3

PM7_COSMO_Volue_cubic_ang 190.17

PM7_Electron_Affinity_ev -2.626

PM7_Ionization_Energy_ev 4.945

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -1.1595

PM7_Electronigativity_ev 1.1595

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 0.17757763175274072

OPENEYE_Name 3-oxo-3-phenyl-propanoate

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

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

InChI 1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1

InChI_3D 1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,11,10,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;.866,3.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;

Duplicates ChEBI22731_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.sdf

Formula	C₉H₇O₃
MW	163.15
InChIKey	HXUIDZOMTRMIOE-NOPMDLMANA-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	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	1.33
logP	1.344
PSA	54.37
MR	43.2153
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.25921
PM7_Total_Energy_ev	-2087.58686
PM7_Electronic_Energy_ev	-10166.68008
PM7_Dipole_Debye	10.28089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.945
PM7_LUMO_Energy_ev	2.626
PM7_COSMO_Area_square_ang	186.3
PM7_COSMO_Volue_cubic_ang	190.17
PM7_Electron_Affinity_ev	-2.626
PM7_Ionization_Energy_ev	4.945
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-1.1595
PM7_Electronigativity_ev	1.1595
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	0.17757763175274072
OPENEYE_Name	3-oxo-3-phenyl-propanoate
SMILES	c1ccc(cc1)C(=O)CC(=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)CC(=O)O
InChI	1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1
InChI_3D	1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,11,10,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;.866,3.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;
Duplicates	ChEBI22731_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t0.sdf