CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199917_p7 (2542910)

Formula C₁₁H₁₅FNO

MW 196.25

InChIKey PFEFFQHUAZJIGH-IDMZSTCKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 1.51

logP 1.4691

PSA 36.87

MR 55.8631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.51403

PM7_Total_Energy_ev -2493.37996

PM7_Electronic_Energy_ev -14270.44673

PM7_Dipole_Debye 9.56356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.998

PM7_LUMO_Energy_ev -4.335

PM7_COSMO_Area_square_ang 235.43

PM7_COSMO_Volue_cubic_ang 250.5

PM7_Electron_Affinity_ev 4.335

PM7_Ionization_Energy_ev 11.998

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -8.1665

PM7_Electronigativity_ev 8.1665

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 8.703082637348297

OPENEYE_Name [(~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]allyl]ammonium

SMILES c1ccc(c(c1)C)OCC(=CF)C[NH3+]

Canonical_SMILES F/C=C(/COc1ccccc1C)C[NH3+]

InChI 1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/p+1/fC11H15FNO/h13H/q+1

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/p+1/b10-6+

AuxInfo 1/1/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/F:m/rA:29nCCCCCCCCCCCN+OFHHHHHHHHHHHHHHH/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;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;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;

Duplicates CHEMBL5199917_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.sdf

Formula	C₁₁H₁₅FNO
MW	196.25
InChIKey	PFEFFQHUAZJIGH-IDMZSTCKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	1.51
logP	1.4691
PSA	36.87
MR	55.8631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.51403
PM7_Total_Energy_ev	-2493.37996
PM7_Electronic_Energy_ev	-14270.44673
PM7_Dipole_Debye	9.56356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.998
PM7_LUMO_Energy_ev	-4.335
PM7_COSMO_Area_square_ang	235.43
PM7_COSMO_Volue_cubic_ang	250.5
PM7_Electron_Affinity_ev	4.335
PM7_Ionization_Energy_ev	11.998
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-8.1665
PM7_Electronigativity_ev	8.1665
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	8.703082637348297
OPENEYE_Name	[(~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]allyl]ammonium
SMILES	c1ccc(c(c1)C)OCC(=CF)C[NH3+]
Canonical_SMILES	F/C=C(/COc1ccccc1C)C[NH3+]
InChI	1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/p+1/fC11H15FNO/h13H/q+1
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/p+1/b10-6+
AuxInfo	1/1/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/F:m/rA:29nCCCCCCCCCCCN+OFHHHHHHHHHHHHHHH/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;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;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;
Duplicates	CHEMBL5199917_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.sdf