CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196104_s0_p0_t0 (2538859)

Formula C₉H₈FN₅O

MW 221.2

InChIKey IFLLEVKMKLGIHT-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 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.1819

PSA 95.85

MR 61.2848

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.74586

PM7_Total_Energy_ev -2901.66914

PM7_Electronic_Energy_ev -15898.71199

PM7_Dipole_Debye 4.88714

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 234.14

PM7_COSMO_Volue_cubic_ang 240.17

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.5453651964025923

OPENEYE_Name (4~{Z})-4-[(2-fluorophenyl)hydrazono]-5-imino-isoxazol-3-amine

SMILES c1ccc(c(c1)NN=C2C(=NOC2=N)N)F

Canonical_SMILES N=C1ON=C(/C/1=N/Nc1ccccc1F)N

InChI 1/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,12-13H,(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/h1-4,12-13H,(H2,11,15)/b12-9-,14-7-

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,13,11,14,12,10,15/F:m/rA:24nCCCCCCCCCNNNNNOFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s8;s5s12;s9s10;s6;s1;s2;s3;s4;s11;s13;s13;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;-1.2577,1.2604,0;-.5888,-.8082,0;1.5883,-.8097,0;-.1833,-1.7223,0;.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;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;

Duplicates CHEMBL5196104_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.sdf

Formula	C₉H₈FN₅O
MW	221.2
InChIKey	IFLLEVKMKLGIHT-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	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.1819
PSA	95.85
MR	61.2848
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.74586
PM7_Total_Energy_ev	-2901.66914
PM7_Electronic_Energy_ev	-15898.71199
PM7_Dipole_Debye	4.88714
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	234.14
PM7_COSMO_Volue_cubic_ang	240.17
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.5453651964025923
OPENEYE_Name	(4~{Z})-4-[(2-fluorophenyl)hydrazono]-5-imino-isoxazol-3-amine
SMILES	c1ccc(c(c1)NN=C2C(=NOC2=N)N)F
Canonical_SMILES	N=C1ON=C(/C/1=N/Nc1ccccc1F)N
InChI	1/C9H8FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,12-13H,(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/h1-4,12-13H,(H2,11,15)/b12-9-,14-7-
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,13,11,14,12,10,15/F:m/rA:24nCCCCCCCCCNNNNNOFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s8;s5s12;s9s10;s6;s1;s2;s3;s4;s11;s13;s13;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;-1.2577,1.2604,0;-.5888,-.8082,0;1.5883,-.8097,0;-.1833,-1.7223,0;.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;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;
Duplicates	CHEMBL5196104_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p0_t0.sdf