CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193931 (2536490)

Formula C₁₁H₇FN₂O

MW 202.19

InChIKey AZKSWZIVJNOUGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.39808

PSA 59.81

MR 52.9247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.71257

PM7_Total_Energy_ev -2577.51225

PM7_Electronic_Energy_ev -13424.00806

PM7_Dipole_Debye 5.0051

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 222.02

PM7_COSMO_Volue_cubic_ang 226.86

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.0763165562507666

OPENEYE_Name 5-(2-fluoro-4-hydroxy-phenyl)-1~{H}-pyrrole-2-carbonitrile

SMILES C(#N)c1ccc([nH]1)c2ccc(cc2F)O

Canonical_SMILES N#Cc1ccc([nH]1)c1ccc(cc1F)O

InChI 1/C11H7FN2O/c12-10-5-8(15)2-3-9(10)11-4-1-7(6-13)14-11/h1-5,14-15H

InChI_3D 1S/C11H7FN2O/c12-10-5-8(15)2-3-9(10)11-4-1-7(6-13)14-11/h1-5,14-15H

AuxInfo 1/0/N:2,4,3,5,6,1,7,9,8,10,11,15,12,13,14/rA:22nCCCCCCCCCCCNNOFHHHHHHH/rB:;;d3;s2;;s1d2;s3;s4d6;s6d8;d5s8;t1;s7s11;s9;s10;s2;s3;s4;s5;s6;s13;s14;/rC:-1.2577,1.2604,0;;3.0089,.5836,0;3.9604,.8913,0;1.0015,0,0;3.4313,2.5438,0;-.3065,.9518,0;2.2648,1.2595,0;4.1754,1.8679,0;2.4722,2.243,0;1.3133,.9518,0;-2.2089,1.5691,0;.5008,1.5426,0;5.1282,2.1714,0;1.732,2.9153,0;-.2944,-.4041,0;2.9035,.0949,0;4.3305,.5551,0;1.2949,-.4049,0;3.5389,3.0321,0;.5,2.0426,0;5.235,2.6599,0;

Duplicates CHEMBL5193931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.sdf

Formula	C₁₁H₇FN₂O
MW	202.19
InChIKey	AZKSWZIVJNOUGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.39808
PSA	59.81
MR	52.9247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.71257
PM7_Total_Energy_ev	-2577.51225
PM7_Electronic_Energy_ev	-13424.00806
PM7_Dipole_Debye	5.0051
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	222.02
PM7_COSMO_Volue_cubic_ang	226.86
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.0763165562507666
OPENEYE_Name	5-(2-fluoro-4-hydroxy-phenyl)-1~{H}-pyrrole-2-carbonitrile
SMILES	C(#N)c1ccc([nH]1)c2ccc(cc2F)O
Canonical_SMILES	N#Cc1ccc([nH]1)c1ccc(cc1F)O
InChI	1/C11H7FN2O/c12-10-5-8(15)2-3-9(10)11-4-1-7(6-13)14-11/h1-5,14-15H
InChI_3D	1S/C11H7FN2O/c12-10-5-8(15)2-3-9(10)11-4-1-7(6-13)14-11/h1-5,14-15H
AuxInfo	1/0/N:2,4,3,5,6,1,7,9,8,10,11,15,12,13,14/rA:22nCCCCCCCCCCCNNOFHHHHHHH/rB:;;d3;s2;;s1d2;s3;s4d6;s6d8;d5s8;t1;s7s11;s9;s10;s2;s3;s4;s5;s6;s13;s14;/rC:-1.2577,1.2604,0;;3.0089,.5836,0;3.9604,.8913,0;1.0015,0,0;3.4313,2.5438,0;-.3065,.9518,0;2.2648,1.2595,0;4.1754,1.8679,0;2.4722,2.243,0;1.3133,.9518,0;-2.2089,1.5691,0;.5008,1.5426,0;5.1282,2.1714,0;1.732,2.9153,0;-.2944,-.4041,0;2.9035,.0949,0;4.3305,.5551,0;1.2949,-.4049,0;3.5389,3.0321,0;.5,2.0426,0;5.235,2.6599,0;
Duplicates	CHEMBL5193931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193931.sdf