CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196104_s0_p7_t0 (2538861)

Formula C₉H₉FN₅O

MW 222.2

InChIKey IFLLEVKMKLGIHT-KWOWVRRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.3961

PSA 107.34

MR 62.2475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.8936

PM7_Total_Energy_ev -2908.30772

PM7_Electronic_Energy_ev -16256.36208

PM7_Dipole_Debye 10.53857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.416

PM7_LUMO_Energy_ev -5.36

PM7_COSMO_Area_square_ang 233.06

PM7_COSMO_Volue_cubic_ang 239.09

PM7_Electron_Affinity_ev 5.36

PM7_Ionization_Energy_ev 12.416

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -8.888

PM7_Electronigativity_ev 8.888

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 11.195655328798185

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

SMILES c1ccc(c(c1)NN=C2C(=[NH+]OC2=N)N)F

Canonical_SMILES N=C1O[NH]=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)/p+1/fC9H9FN5O/h15H,11H2/q+1

InChI_3D 1S/C9H9FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,12-13,15H,11H2/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:25nCCCCCCCCCN+NNNNOFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s8;s5s12;s9s10;s6;s1;s2;s3;s4;s11;s13;s13;s14;s10;/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;1.789,1.1056,0;

Duplicates CHEMBL5196104_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.sdf

Formula	C₉H₉FN₅O
MW	222.2
InChIKey	IFLLEVKMKLGIHT-KWOWVRRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.3961
PSA	107.34
MR	62.2475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.8936
PM7_Total_Energy_ev	-2908.30772
PM7_Electronic_Energy_ev	-16256.36208
PM7_Dipole_Debye	10.53857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.416
PM7_LUMO_Energy_ev	-5.36
PM7_COSMO_Area_square_ang	233.06
PM7_COSMO_Volue_cubic_ang	239.09
PM7_Electron_Affinity_ev	5.36
PM7_Ionization_Energy_ev	12.416
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-8.888
PM7_Electronigativity_ev	8.888
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	11.195655328798185
OPENEYE_Name	(4~{Z})-4-[(2-fluorophenyl)hydrazono]-5-imino-isoxazol-2-ium-3-amine
SMILES	c1ccc(c(c1)NN=C2C(=[NH+]OC2=N)N)F
Canonical_SMILES	N=C1O[NH]=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)/p+1/fC9H9FN5O/h15H,11H2/q+1
InChI_3D	1S/C9H9FN5O/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,12-13,15H,11H2/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:25nCCCCCCCCCN+NNNNOFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s8;s5s12;s9s10;s6;s1;s2;s3;s4;s11;s13;s13;s14;s10;/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;1.789,1.1056,0;
Duplicates	CHEMBL5196104_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196104_s0_p7_t0.sdf