CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03669 (3955)

Formula C₈H₉FO

MW 140.16

InChIKey MWUVGXCUHWKQJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 3

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 1.35

logP 1.3605

PSA 20.23

MR 37.3348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.14958

PM7_Total_Energy_ev -1864.92419

PM7_Electronic_Energy_ev -8269.7802

PM7_Dipole_Debye 3.21762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 173.48

PM7_COSMO_Volue_cubic_ang 171.12

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 2.4413407088926173

OPENEYE_Name 2-(4-fluorophenyl)ethanol

SMILES c1cc(ccc1CCO)F

Canonical_SMILES OCCc1ccc(cc1)F

InChI 1/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

InChI_3D 1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;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,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;

Duplicates DB03669

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.sdf

Formula	C₈H₉FO
MW	140.16
InChIKey	MWUVGXCUHWKQJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	3
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	1.35
logP	1.3605
PSA	20.23
MR	37.3348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.14958
PM7_Total_Energy_ev	-1864.92419
PM7_Electronic_Energy_ev	-8269.7802
PM7_Dipole_Debye	3.21762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	173.48
PM7_COSMO_Volue_cubic_ang	171.12
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	2.4413407088926173
OPENEYE_Name	2-(4-fluorophenyl)ethanol
SMILES	c1cc(ccc1CCO)F
Canonical_SMILES	OCCc1ccc(cc1)F
InChI	1/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
InChI_3D	1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;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,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;
Duplicates	DB03669
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03669.sdf