CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38846 (12510)

Formula C₈H₇O₃

MW 151.14

InChIKey LCPDWSOZIOUXRV-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.15

PSA 46.53

MR 39.5128

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.55064

PM7_Total_Energy_ev -1964.22724

PM7_Electronic_Energy_ev -8930.18029

PM7_Dipole_Debye 14.19434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.853

PM7_LUMO_Energy_ev 2.771

PM7_COSMO_Area_square_ang 182.51

PM7_COSMO_Volue_cubic_ang 176.68

PM7_Electron_Affinity_ev -2.771

PM7_Ionization_Energy_ev 4.853

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -1.041

PM7_Electronigativity_ev 1.041

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 0.14214073976915007

OPENEYE_Name 2-phenoxyacetate

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

Canonical_SMILES OC(=O)COc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI38846

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	LCPDWSOZIOUXRV-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.15
PSA	46.53
MR	39.5128
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.55064
PM7_Total_Energy_ev	-1964.22724
PM7_Electronic_Energy_ev	-8930.18029
PM7_Dipole_Debye	14.19434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.853
PM7_LUMO_Energy_ev	2.771
PM7_COSMO_Area_square_ang	182.51
PM7_COSMO_Volue_cubic_ang	176.68
PM7_Electron_Affinity_ev	-2.771
PM7_Ionization_Energy_ev	4.853
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-1.041
PM7_Electronigativity_ev	1.041
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	0.14214073976915007
OPENEYE_Name	2-phenoxyacetate
SMILES	c1ccc(cc1)OCC(=O)[O-]
Canonical_SMILES	OC(=O)COc1ccccc1
InChI	1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O3/q-1
InChI_3D	1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI38846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38846.sdf