CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186190_m2_p0 (2528018)

Formula C₁₁H₁₂FNO

MW 193.22

InChIKey ONNKLUIZGFVIEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 1.38

logP 2.5025

PSA 35.25

MR 52.4914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.54773

PM7_Total_Energy_ev -2459.07668

PM7_Electronic_Energy_ev -13572.43249

PM7_Dipole_Debye 1.95698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 222.34

PM7_COSMO_Volue_cubic_ang 231.81

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.189490284047121

OPENEYE_Name (~{E})-2-[(2~{S})-2,3-dihydrobenzofuran-2-yl]-3-fluoro-prop-2-en-1-amine

SMILES c1ccc2c(c1)CC(O2)C(=CF)CN

Canonical_SMILES NC/C(=CF)/[C@@H]1Cc2c(O1)cccc2

InChI 1/C11H12FNO/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11/h1-4,6,11H,5,7,13H2

InChI_3D 1S/C11H12FNO/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11/h1-4,6,11H,5,7,13H2/b9-6+/t11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,7,11,5,8,6,10,14,12,13/rA:26cCCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;s8s9;s8;s11;s6s10;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.8209,2.1496,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;4.98,.8625,0;5.9311,.5536,0;2.6938,1.3169,0;4.564,2.8188,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3454,2.3041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.8255,.387,0;5.1344,1.3381,0;6.035,.0645,0;6.3026,.8882,0;

Duplicates CHEMBL5186190_m2_p0;CHEMBL5186898_m2_p0;CHEMBL5196906_m1_p0;CHEMBL5197971_m2_s0_p0;CHEMBL5204901_m1_p0;CHEMBL5221878_p0;CHEMBL5222070_p0;CHEMBL5222327_p0;CHEMBL5222385_s0_p0;CHEMBL5222743_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.sdf

Formula	C₁₁H₁₂FNO
MW	193.22
InChIKey	ONNKLUIZGFVIEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	1.38
logP	2.5025
PSA	35.25
MR	52.4914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.54773
PM7_Total_Energy_ev	-2459.07668
PM7_Electronic_Energy_ev	-13572.43249
PM7_Dipole_Debye	1.95698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	222.34
PM7_COSMO_Volue_cubic_ang	231.81
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.189490284047121
OPENEYE_Name	(~{E})-2-[(2~{S})-2,3-dihydrobenzofuran-2-yl]-3-fluoro-prop-2-en-1-amine
SMILES	c1ccc2c(c1)CC(O2)C(=CF)CN
Canonical_SMILES	NC/C(=CF)/[C@@H]1Cc2c(O1)cccc2
InChI	1/C11H12FNO/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11/h1-4,6,11H,5,7,13H2
InChI_3D	1S/C11H12FNO/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11/h1-4,6,11H,5,7,13H2/b9-6+/t11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,7,11,5,8,6,10,14,12,13/rA:26cCCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;s8s9;s8;s11;s6s10;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.8209,2.1496,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;4.98,.8625,0;5.9311,.5536,0;2.6938,1.3169,0;4.564,2.8188,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3454,2.3041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.8255,.387,0;5.1344,1.3381,0;6.035,.0645,0;6.3026,.8882,0;
Duplicates	CHEMBL5186190_m2_p0;CHEMBL5186898_m2_p0;CHEMBL5196906_m1_p0;CHEMBL5197971_m2_s0_p0;CHEMBL5204901_m1_p0;CHEMBL5221878_p0;CHEMBL5222070_p0;CHEMBL5222327_p0;CHEMBL5222385_s0_p0;CHEMBL5222743_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p0.sdf