CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16815_s0_t1 (5922)

Formula C₉H₇O₃

MW 163.15

InChIKey BTNMPGBKDVTSJY-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 0.8828

PSA 54.37

MR 42.9938

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.55051

PM7_Total_Energy_ev -2087.30884

PM7_Electronic_Energy_ev -9893.53316

PM7_Dipole_Debye 14.41225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.682

PM7_LUMO_Energy_ev 2.732

PM7_COSMO_Area_square_ang 192.44

PM7_COSMO_Volue_cubic_ang 194.45

PM7_Electron_Affinity_ev -2.732

PM7_Ionization_Energy_ev 4.682

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -0.975

PM7_Electronigativity_ev 0.975

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 0.12822025896951714

OPENEYE_Name 2-oxo-3-phenyl-propanoate

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

Canonical_SMILES O=C(C(=O)O)Cc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCOO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d9;s9;d8;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-.866,4.5104,0;-1.7321,4.0104,0;-.866,5.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI16815_s0_t1;ChEBI18005;ChEBI32815_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.sdf

Formula	C₉H₇O₃
MW	163.15
InChIKey	BTNMPGBKDVTSJY-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	0.8828
PSA	54.37
MR	42.9938
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.55051
PM7_Total_Energy_ev	-2087.30884
PM7_Electronic_Energy_ev	-9893.53316
PM7_Dipole_Debye	14.41225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.682
PM7_LUMO_Energy_ev	2.732
PM7_COSMO_Area_square_ang	192.44
PM7_COSMO_Volue_cubic_ang	194.45
PM7_Electron_Affinity_ev	-2.732
PM7_Ionization_Energy_ev	4.682
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-0.975
PM7_Electronigativity_ev	0.975
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	0.12822025896951714
OPENEYE_Name	2-oxo-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(C(=O)O)Cc1ccccc1
InChI	1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1
InChI_3D	1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCOO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d9;s9;d8;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-.866,4.5104,0;-1.7321,4.0104,0;-.866,5.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI16815_s0_t1;ChEBI18005;ChEBI32815_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16815_s0_t1.sdf