CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199917_p0 (2542909)

Formula C₁₁H₁₄FNO

MW 195.24

InChIKey PFEFFQHUAZJIGH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.8862

PSA 35.25

MR 54.6054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.50886

PM7_Total_Energy_ev -2486.19613

PM7_Electronic_Energy_ev -13760.5977

PM7_Dipole_Debye 1.03298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 238.27

PM7_COSMO_Volue_cubic_ang 248.46

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.097338766910623

OPENEYE_Name (~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]prop-2-en-1-amine

SMILES c1ccc(c(c1)C)OCC(=CF)CN

Canonical_SMILES NC/C(=CF)/COc1ccccc1C

InChI 1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3

InChI_3D 1S/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+

AuxInfo 1/0/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/rA:28nCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;s8;s8;s10;s6s11;s7;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;2.3856,2.3732,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;0,3.0104,0;-2.5981,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0311,3.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2321,5.0104,0;-1.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,6.2604,0;-1.299,6.2604,0;

Duplicates CHEMBL5199917_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.sdf

Formula	C₁₁H₁₄FNO
MW	195.24
InChIKey	PFEFFQHUAZJIGH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.8862
PSA	35.25
MR	54.6054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.50886
PM7_Total_Energy_ev	-2486.19613
PM7_Electronic_Energy_ev	-13760.5977
PM7_Dipole_Debye	1.03298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	238.27
PM7_COSMO_Volue_cubic_ang	248.46
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.097338766910623
OPENEYE_Name	(~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]prop-2-en-1-amine
SMILES	c1ccc(c(c1)C)OCC(=CF)CN
Canonical_SMILES	NC/C(=CF)/COc1ccccc1C
InChI	1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3
InChI_3D	1S/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+
AuxInfo	1/0/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/rA:28nCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;s8;s8;s10;s6s11;s7;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;2.3856,2.3732,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;0,3.0104,0;-2.5981,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0311,3.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2321,5.0104,0;-1.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,6.2604,0;-1.299,6.2604,0;
Duplicates	CHEMBL5199917_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.sdf