CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186190_m2_p7 (2528019)

Formula C₁₁H₁₃FNO

MW 194.23

InChIKey ONNKLUIZGFVIEE-PEBIRNSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.0854

PSA 36.87

MR 53.7491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.41035

PM7_Total_Energy_ev -2465.68901

PM7_Electronic_Energy_ev -13851.51915

PM7_Dipole_Debye 16.5324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.665

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 222.3

PM7_COSMO_Volue_cubic_ang 230.46

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 11.665

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -7.9095

PM7_Electronigativity_ev 7.9095

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 8.329142624151245

OPENEYE_Name [(~{E})-2-[(2~{S})-2,3-dihydrobenzofuran-2-yl]-3-fluoro-allyl]ammonium

SMILES c1ccc2c(c1)CC(O2)C(=CF)C[NH3+]

Canonical_SMILES F/C=C(/[C@@H]1Cc2c(O1)cccc2)C[NH3+]

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/p+1/fC11H13FNO/h13H/q+1

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/p+1/b9-6+/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,7,11,5,8,6,10,14,12,13/F:m/rA:27cCCCCCCCCCCCN+OFHHHHHHHHHHHHH/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;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.98,.8625,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;3.8209,2.1496,0;3.6129,3.1278,0;2.6938,1.3169,0;5.7231,1.5317,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.084,.3735,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.31,2.2536,0;3.3318,2.0456,0;3.1238,3.0238,0;4.102,3.2317,0;3.5089,3.6168,0;

Duplicates CHEMBL5186190_m2_p7;CHEMBL5186898_m2_p7;CHEMBL5196906_m1_p7;CHEMBL5197971_m2_s0_p7;CHEMBL5204901_m1_p7;CHEMBL5221878_p7;CHEMBL5222070_p7;CHEMBL5222327_p7;CHEMBL5222385_s0_p7;CHEMBL5222743_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.sdf

Formula	C₁₁H₁₃FNO
MW	194.23
InChIKey	ONNKLUIZGFVIEE-PEBIRNSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.0854
PSA	36.87
MR	53.7491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.41035
PM7_Total_Energy_ev	-2465.68901
PM7_Electronic_Energy_ev	-13851.51915
PM7_Dipole_Debye	16.5324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.665
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	222.3
PM7_COSMO_Volue_cubic_ang	230.46
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	11.665
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-7.9095
PM7_Electronigativity_ev	7.9095
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	8.329142624151245
OPENEYE_Name	[(~{E})-2-[(2~{S})-2,3-dihydrobenzofuran-2-yl]-3-fluoro-allyl]ammonium
SMILES	c1ccc2c(c1)CC(O2)C(=CF)C[NH3+]
Canonical_SMILES	F/C=C(/[C@@H]1Cc2c(O1)cccc2)C[NH3+]
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/p+1/fC11H13FNO/h13H/q+1
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/p+1/b9-6+/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,7,11,5,8,6,10,14,12,13/F:m/rA:27cCCCCCCCCCCCN+OFHHHHHHHHHHHHH/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;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.98,.8625,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;3.8209,2.1496,0;3.6129,3.1278,0;2.6938,1.3169,0;5.7231,1.5317,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.084,.3735,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.31,2.2536,0;3.3318,2.0456,0;3.1238,3.0238,0;4.102,3.2317,0;3.5089,3.6168,0;
Duplicates	CHEMBL5186190_m2_p7;CHEMBL5186898_m2_p7;CHEMBL5196906_m1_p7;CHEMBL5197971_m2_s0_p7;CHEMBL5204901_m1_p7;CHEMBL5221878_p7;CHEMBL5222070_p7;CHEMBL5222327_p7;CHEMBL5222385_s0_p7;CHEMBL5222743_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186190_m2_p7.sdf