CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188747 (103038)

Formula C₈H₈F₂O

MW 158.15

InChIKey YDYFWZBWPUDNAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1165

PSA 20.23

MR 37.6378

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.32421

PM7_Total_Energy_ev -2317.02273

PM7_Electronic_Energy_ev -9931.26175

PM7_Dipole_Debye 4.12147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 180.98

PM7_COSMO_Volue_cubic_ang 178.47

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.7322195250105086

OPENEYE_Name [4-(difluoromethyl)phenyl]methanol

SMILES c1cc(ccc1CO)C(F)F

Canonical_SMILES OCc1ccc(cc1)C(F)F

InChI 1/C8H8F2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2

InChI_3D 1S/C8H8F2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,10,11,9/E:(1,2)(3,4)(9,10)/rA:19nCCCCCCCCOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;s8;s8;s1;s2;s3;s4;s7;s7;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.433,-2.25,0;

Duplicates ChEBI188747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.sdf

Formula	C₈H₈F₂O
MW	158.15
InChIKey	YDYFWZBWPUDNAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1165
PSA	20.23
MR	37.6378
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.32421
PM7_Total_Energy_ev	-2317.02273
PM7_Electronic_Energy_ev	-9931.26175
PM7_Dipole_Debye	4.12147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	180.98
PM7_COSMO_Volue_cubic_ang	178.47
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.7322195250105086
OPENEYE_Name	[4-(difluoromethyl)phenyl]methanol
SMILES	c1cc(ccc1CO)C(F)F
Canonical_SMILES	OCc1ccc(cc1)C(F)F
InChI	1/C8H8F2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2
InChI_3D	1S/C8H8F2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,10,11,9/E:(1,2)(3,4)(9,10)/rA:19nCCCCCCCCOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;s8;s8;s1;s2;s3;s4;s7;s7;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.433,-2.25,0;
Duplicates	ChEBI188747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188747.sdf