CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04448 (4758)

Formula C₇H₆F₂O

MW 144.12

InChIKey NIJZBWHOHNWJBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

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 1.74

logP 1.4571

PSA 20.23

MR 32.4858

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.98311

PM7_Total_Energy_ev -2167.09598

PM7_Electronic_Energy_ev -8649.05967

PM7_Dipole_Debye 1.95179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 161.56

PM7_COSMO_Volue_cubic_ang 156.54

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.855224931391176

OPENEYE_Name (2,4-difluorophenyl)methanol

SMILES c1cc(cc(c1CO)F)F

Canonical_SMILES OCc1ccc(cc1F)F

InChI 1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

InChI_3D 1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOFFHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates DB04448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.sdf

Formula	C₇H₆F₂O
MW	144.12
InChIKey	NIJZBWHOHNWJBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
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	1.74
logP	1.4571
PSA	20.23
MR	32.4858
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.98311
PM7_Total_Energy_ev	-2167.09598
PM7_Electronic_Energy_ev	-8649.05967
PM7_Dipole_Debye	1.95179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	161.56
PM7_COSMO_Volue_cubic_ang	156.54
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.855224931391176
OPENEYE_Name	(2,4-difluorophenyl)methanol
SMILES	c1cc(cc(c1CO)F)F
Canonical_SMILES	OCc1ccc(cc1F)F
InChI	1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChI_3D	1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOFFHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	DB04448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04448.sdf