CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195026 (108224)

Formula C₁₁H₁₄FNO₂

MW 211.24

InChIKey SBSPYHWRGOXXLG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6053

PSA 49.33

MR 54.7575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.72145

PM7_Total_Energy_ev -2782.907

PM7_Electronic_Energy_ev -15047.57216

PM7_Dipole_Debye 5.43806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 251.34

PM7_COSMO_Volue_cubic_ang 257.94

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.693775641025641

OPENEYE_Name ~{N}-[(4-fluorophenyl)methyl]-4-hydroxy-butanamide

SMILES c1cc(ccc1CNC(=O)CCCO)F

Canonical_SMILES OCCCC(=O)NCc1ccc(cc1)F

InChI 1/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)/f/h13H

InChI_3D 1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)

AuxInfo 1/1/N:10,9,1,2,3,4,11,8,5,6,7,15,12,14,13/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s7s8;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-2,0;.866,-6.5,0;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;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;-.433,-2.25,0;1.299,-6.75,0;

Duplicates ChEBI195026

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.sdf

Formula	C₁₁H₁₄FNO₂
MW	211.24
InChIKey	SBSPYHWRGOXXLG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6053
PSA	49.33
MR	54.7575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.72145
PM7_Total_Energy_ev	-2782.907
PM7_Electronic_Energy_ev	-15047.57216
PM7_Dipole_Debye	5.43806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	251.34
PM7_COSMO_Volue_cubic_ang	257.94
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.693775641025641
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-4-hydroxy-butanamide
SMILES	c1cc(ccc1CNC(=O)CCCO)F
Canonical_SMILES	OCCCC(=O)NCc1ccc(cc1)F
InChI	1/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)/f/h13H
InChI_3D	1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)
AuxInfo	1/1/N:10,9,1,2,3,4,11,8,5,6,7,15,12,14,13/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s7s8;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-2,0;.866,-6.5,0;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;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;-.433,-2.25,0;1.299,-6.75,0;
Duplicates	ChEBI195026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195026.sdf