CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04312 (4623)

Formula C₇H₆F₂O

MW 144.12

InChIKey JSFGDUIJQWWBGY-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 -111.5526

PM7_Total_Energy_ev -2166.98996

PM7_Electronic_Energy_ev -8729.76206

PM7_Dipole_Debye 1.7031

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 161.28

PM7_COSMO_Volue_cubic_ang 156.92

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 9.59

PM7_Global_Hardness_ev 4.795

PM7_Global_Softness_ev 0.20855057351407716

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.19875

PM7_Electrophilicity_ev 2.9180500521376436

OPENEYE_Name (2,3-difluorophenyl)methanol

SMILES c1cc(c(c(c1)F)F)CO

Canonical_SMILES OCc1cccc(c1F)F

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

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

AuxInfo 1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOFFHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates DB04312

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.sdf

Formula	C₇H₆F₂O
MW	144.12
InChIKey	JSFGDUIJQWWBGY-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	-111.5526
PM7_Total_Energy_ev	-2166.98996
PM7_Electronic_Energy_ev	-8729.76206
PM7_Dipole_Debye	1.7031
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	161.28
PM7_COSMO_Volue_cubic_ang	156.92
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	9.59
PM7_Global_Hardness_ev	4.795
PM7_Global_Softness_ev	0.20855057351407716
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.19875
PM7_Electrophilicity_ev	2.9180500521376436
OPENEYE_Name	(2,3-difluorophenyl)methanol
SMILES	c1cc(c(c(c1)F)F)CO
Canonical_SMILES	OCc1cccc(c1F)F
InChI	1/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
InChI_3D	1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOFFHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	DB04312
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04312.sdf