CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188740 (103034)

Formula C₁₂H₁₀FNO

MW 203.22

InChIKey PQPRXIFAPYVVNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.7814

PSA 35.25

MR 57.3204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.63794

PM7_Total_Energy_ev -2555.38108

PM7_Electronic_Energy_ev -13896.50086

PM7_Dipole_Debye 3.0448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 229.16

PM7_COSMO_Volue_cubic_ang 239.23

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.4022084435891267

OPENEYE_Name 3-(4-fluorophenoxy)aniline

SMILES c1cc(cc(c1)Oc2ccc(cc2)F)N

Canonical_SMILES Fc1ccc(cc1)Oc1cccc(c1)N

InChI 1/C12H10FNO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2

InChI_3D 1S/C12H10FNO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,12,9,10,11,15,13,14/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCCNOFHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;.8675,1.5027,0;.8675,.4975,0;1.5155,3.8854,0;0,2.0104,0;3.2566,4.8906,0;1.7328,-.0038,0;0,3.0104,0;4.1226,5.3906,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI188740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.sdf

Formula	C₁₂H₁₀FNO
MW	203.22
InChIKey	PQPRXIFAPYVVNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.7814
PSA	35.25
MR	57.3204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.63794
PM7_Total_Energy_ev	-2555.38108
PM7_Electronic_Energy_ev	-13896.50086
PM7_Dipole_Debye	3.0448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	229.16
PM7_COSMO_Volue_cubic_ang	239.23
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.4022084435891267
OPENEYE_Name	3-(4-fluorophenoxy)aniline
SMILES	c1cc(cc(c1)Oc2ccc(cc2)F)N
Canonical_SMILES	Fc1ccc(cc1)Oc1cccc(c1)N
InChI	1/C12H10FNO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2
InChI_3D	1S/C12H10FNO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,12,9,10,11,15,13,14/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCCNOFHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;.8675,1.5027,0;.8675,.4975,0;1.5155,3.8854,0;0,2.0104,0;3.2566,4.8906,0;1.7328,-.0038,0;0,3.0104,0;4.1226,5.3906,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI188740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188740.sdf