CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06917 (6245)

Formula C₁₂H₈FNO

MW 201.2

InChIKey WTRWBYGUMQEFFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 2.33

logP 2.4517

PSA 29.96

MR 54.0695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.42287

PM7_Total_Energy_ev -2528.11969

PM7_Electronic_Energy_ev -13341.56474

PM7_Dipole_Debye 1.468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.366

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 231.08

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 10.366

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -5.806

PM7_Electronigativity_ev 5.806

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 3.6962320175438594

OPENEYE_Name (4-fluorophenyl)-(4-pyridyl)methanone

SMILES c1cc(ccc1C(=O)c2ccncc2)F

Canonical_SMILES Fc1ccc(cc1)C(=O)c1ccncc1

InChI 1/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

InChI_3D 1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCCCCCCNOFHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9s10;s7d8;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-1.5126,-2.875,0;-2.3801,-1.3725,0;-2.3832,-3.3776,0;-3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5155,-1.875,0;;-3.2566,-2.8802,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-4.1226,-3.3802,0;-1.0793,-3.1244,0;-2.3794,-.8725,0;-2.3817,-3.8776,0;-3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB06917

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.sdf

Formula	C₁₂H₈FNO
MW	201.2
InChIKey	WTRWBYGUMQEFFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	2.33
logP	2.4517
PSA	29.96
MR	54.0695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.42287
PM7_Total_Energy_ev	-2528.11969
PM7_Electronic_Energy_ev	-13341.56474
PM7_Dipole_Debye	1.468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.366
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	231.08
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	10.366
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-5.806
PM7_Electronigativity_ev	5.806
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	3.6962320175438594
OPENEYE_Name	(4-fluorophenyl)-(4-pyridyl)methanone
SMILES	c1cc(ccc1C(=O)c2ccncc2)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)c1ccncc1
InChI	1/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
InChI_3D	1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCCCCCCNOFHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9s10;s7d8;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-1.5126,-2.875,0;-2.3801,-1.3725,0;-2.3832,-3.3776,0;-3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5155,-1.875,0;;-3.2566,-2.8802,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-4.1226,-3.3802,0;-1.0793,-3.1244,0;-2.3794,-.8725,0;-2.3817,-3.8776,0;-3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB06917
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06917.sdf