CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196104_s0_p0_t1 (2538860)

Formula C₉H₈FN₅O

MW 221.2

InChIKey WGYWELMFIONRFJ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.5559

PSA 102.79

MR 55.8878

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.75389

PM7_Total_Energy_ev -2901.97217

PM7_Electronic_Energy_ev -15949.05978

PM7_Dipole_Debye 3.01708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 233.39

PM7_COSMO_Volue_cubic_ang 239.14

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.842214030951517

OPENEYE_Name 4-[(~{E})-(2-fluorophenyl)azo]isoxazole-3,5-diamine

SMILES c1ccc(c(c1)N=Nc2c(noc2N)N)F

Canonical_SMILES Fc1ccccc1/N=N/c1c(N)noc1N

InChI 1/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,12H2,(H2,11,15)/f/h11H2

InChI_3D 1S/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,12H2,(H2,11,15)/b14-13+

AuxInfo 1/1/N:2,1,4,3,7,5,6,8,9,16,13,14,11,12,10,15/F:m/rA:24nCCCCCCCCCNNNNNOFHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s8;s9;s9s10;s7;s1;s2;s3;s4;s13;s13;s14;s14;/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;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.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;2.0856,-.7581,0;1.3844,-1.2663,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates CHEMBL5196104_s0_p0_t1;CHEMBL5196104_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.sdf

Formula	C₉H₈FN₅O
MW	221.2
InChIKey	WGYWELMFIONRFJ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.5559
PSA	102.79
MR	55.8878
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.75389
PM7_Total_Energy_ev	-2901.97217
PM7_Electronic_Energy_ev	-15949.05978
PM7_Dipole_Debye	3.01708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	233.39
PM7_COSMO_Volue_cubic_ang	239.14
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.842214030951517
OPENEYE_Name	4-[(~{E})-(2-fluorophenyl)azo]isoxazole-3,5-diamine
SMILES	c1ccc(c(c1)N=Nc2c(noc2N)N)F
Canonical_SMILES	Fc1ccccc1/N=N/c1c(N)noc1N
InChI	1/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,12H2,(H2,11,15)/f/h11H2
InChI_3D	1S/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,12H2,(H2,11,15)/b14-13+
AuxInfo	1/1/N:2,1,4,3,7,5,6,8,9,16,13,14,11,12,10,15/F:m/rA:24nCCCCCCCCCNNNNNOFHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s8;s9;s9s10;s7;s1;s2;s3;s4;s13;s13;s14;s14;/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;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.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;2.0856,-.7581,0;1.3844,-1.2663,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	CHEMBL5196104_s0_p0_t1;CHEMBL5196104_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t1.sdf