CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27839 (7866)

Formula C₇H₄FO₂

MW 139.11

InChIKey NSTREUWFTAOOKS-YVTRMFSTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

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 1.81

logP 1.5239

PSA 37.3

MR 33.3593

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.60514

PM7_Total_Energy_ev -1971.55507

PM7_Electronic_Energy_ev -7952.7437

PM7_Dipole_Debye 10.72883

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.872

PM7_LUMO_Energy_ev 3.235

PM7_COSMO_Area_square_ang 155.29

PM7_COSMO_Volue_cubic_ang 150.98

PM7_Electron_Affinity_ev -3.235

PM7_Ionization_Energy_ev 4.872

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -0.8185

PM7_Electronigativity_ev 0.8185

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 0.08263750462563217

OPENEYE_Name 2-fluorobenzoate

SMILES c1ccc(c(c1)C(=O)[O-])F

Canonical_SMILES OC(=O)c1ccccc1F

InChI 1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1

InChI_3D 1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:14nCCCCCCCO-OFHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI27839

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.sdf

Formula	C₇H₄FO₂
MW	139.11
InChIKey	NSTREUWFTAOOKS-YVTRMFSTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
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	1.81
logP	1.5239
PSA	37.3
MR	33.3593
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.60514
PM7_Total_Energy_ev	-1971.55507
PM7_Electronic_Energy_ev	-7952.7437
PM7_Dipole_Debye	10.72883
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.872
PM7_LUMO_Energy_ev	3.235
PM7_COSMO_Area_square_ang	155.29
PM7_COSMO_Volue_cubic_ang	150.98
PM7_Electron_Affinity_ev	-3.235
PM7_Ionization_Energy_ev	4.872
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-0.8185
PM7_Electronigativity_ev	0.8185
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	0.08263750462563217
OPENEYE_Name	2-fluorobenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])F
Canonical_SMILES	OC(=O)c1ccccc1F
InChI	1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1
InChI_3D	1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:14nCCCCCCCO-OFHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI27839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27839.sdf