CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18401 (7014)

Formula C₈H₇O₂

MW 135.14

InChIKey WLJVXDMOQOGPHL-NWHFNQIMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.3137

PSA 37.3

MR 37.9868

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.25204

PM7_Total_Energy_ev -1669.4056

PM7_Electronic_Energy_ev -7536.69717

PM7_Dipole_Debye 11.16922

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.514

PM7_LUMO_Energy_ev 3.392

PM7_COSMO_Area_square_ang 168.8

PM7_COSMO_Volue_cubic_ang 167.94

PM7_Electron_Affinity_ev -3.392

PM7_Ionization_Energy_ev 4.514

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -0.561

PM7_Electronigativity_ev 0.561

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 0.039807867442448776

OPENEYE_Name 2-phenylacetate

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

Canonical_SMILES OC(=O)Cc1ccccc1

InChI 1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O2/q-1

InChI_3D 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.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 ChEBI18401

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.sdf

Formula	C₈H₇O₂
MW	135.14
InChIKey	WLJVXDMOQOGPHL-NWHFNQIMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.3137
PSA	37.3
MR	37.9868
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.25204
PM7_Total_Energy_ev	-1669.4056
PM7_Electronic_Energy_ev	-7536.69717
PM7_Dipole_Debye	11.16922
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.514
PM7_LUMO_Energy_ev	3.392
PM7_COSMO_Area_square_ang	168.8
PM7_COSMO_Volue_cubic_ang	167.94
PM7_Electron_Affinity_ev	-3.392
PM7_Ionization_Energy_ev	4.514
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-0.561
PM7_Electronigativity_ev	0.561
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	0.039807867442448776
OPENEYE_Name	2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccccc1
InChI	1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O2/q-1
InChI_3D	1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.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	ChEBI18401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18401.sdf