CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199294_s0_t1 (2542254)

Formula C₉H₇FN₄O₂

MW 222.18

InChIKey QNEVBDBQCDWMEO-YHMJCDSINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.6858

PSA 96.74

MR 54.3091

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.94965

PM7_Total_Energy_ev -2997.02529

PM7_Electronic_Energy_ev -16111.11719

PM7_Dipole_Debye 4.72414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 228.37

PM7_COSMO_Volue_cubic_ang 234.59

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.717308880192655

OPENEYE_Name 5-amino-4-[(~{E})-(2-fluorophenyl)azo]isoxazol-3-one

SMILES c1ccc(c(c1)N=Nc2c(o[nH]c2=O)N)F

Canonical_SMILES Fc1ccccc1/N=N/c1c(N)o[nH]c1=O

InChI 1/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4H,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4H,11H2,(H,14,15)/b13-12+

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,10,13,11,12,14,15/F:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s9;s5w11;d9;s8s12;s6;s1;s2;s3;s4;s10;s10;s12;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;-1.3618,1.7495,0;1.789,1.1056,0;

Duplicates CHEMBL5199294_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.sdf

Formula	C₉H₇FN₄O₂
MW	222.18
InChIKey	QNEVBDBQCDWMEO-YHMJCDSINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.6858
PSA	96.74
MR	54.3091
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.94965
PM7_Total_Energy_ev	-2997.02529
PM7_Electronic_Energy_ev	-16111.11719
PM7_Dipole_Debye	4.72414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	228.37
PM7_COSMO_Volue_cubic_ang	234.59
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.717308880192655
OPENEYE_Name	5-amino-4-[(~{E})-(2-fluorophenyl)azo]isoxazol-3-one
SMILES	c1ccc(c(c1)N=Nc2c(o[nH]c2=O)N)F
Canonical_SMILES	Fc1ccccc1/N=N/c1c(N)o[nH]c1=O
InChI	1/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4H,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4H,11H2,(H,14,15)/b13-12+
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,10,13,11,12,14,15/F:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s9;s5w11;d9;s8s12;s6;s1;s2;s3;s4;s10;s10;s12;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;-1.3618,1.7495,0;1.789,1.1056,0;
Duplicates	CHEMBL5199294_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t1.sdf