CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197773_s0_p7_t0 (2540667)

Formula C₁₀H₁₂FN₆

MW 235.25

InChIKey NYTVYOBYYZIITM-GFYLQRAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.6063

PSA 110.14

MR 72.8452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.38661

PM7_Total_Energy_ev -2963.39841

PM7_Electronic_Energy_ev -17699.25894

PM7_Dipole_Debye 12.69447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -5.039

PM7_COSMO_Area_square_ang 256.78

PM7_COSMO_Volue_cubic_ang 264.72

PM7_Electron_Affinity_ev 5.039

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -8.472

PM7_Electronigativity_ev 8.472

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 10.45365336440431

OPENEYE_Name (4~{E})-4-[(2-fluoro-4-methyl-phenyl)hydrazono]-5-imino-1~{H}-pyrazol-2-ium-3-amine

SMILES c1cc(c(cc1C)F)NN=C2C(=[NH+]NC2=N)N

Canonical_SMILES Cc1ccc(c(c1)F)N/N=C1/C(=[NH]NC1=N)N

InChI 1/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14H,1H3,(H4,12,13,15,16,17)/p+1/fC10H12FN6/h12,16-17H,13H2/q+1

InChI_3D 1S/C10H12FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14,16H,1H3,(H4,12,13,15,17)

AuxInfo 1/1/N:10,1,2,3,4,6,5,7,8,9,17,15,12,16,13,11,14/E:(9,10)(12,13)(16,17)/F:10,1,2,3,4,6,5,7,9,8,17,12,15,16,13,14,11/rA:29nCCCCCCCCCCN+NNNNNFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s4;d8;w9;w7;s9s11;s8;s5s13;s6;s1;s2;s3;s10;s10;s10;s12;s14;s15;s15;s16;s11;/rC:-2.3603,-3.2295,0;-1.7714,-2.4212,0;-.9609,-4.2553,0;-1.9601,-4.1459,0;-.7722,-2.5306,0;-.3618,-3.4481,0;;1.0015,0,0;-.3065,.9518,0;-2.5525,-4.9516,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-.7608,-4.7135,0;-2.9553,-4.6554,0;-2.1497,-5.2478,0;-2.8487,-5.3544,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;

Duplicates CHEMBL5197773_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.sdf

Formula	C₁₀H₁₂FN₆
MW	235.25
InChIKey	NYTVYOBYYZIITM-GFYLQRAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.6063
PSA	110.14
MR	72.8452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.38661
PM7_Total_Energy_ev	-2963.39841
PM7_Electronic_Energy_ev	-17699.25894
PM7_Dipole_Debye	12.69447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-5.039
PM7_COSMO_Area_square_ang	256.78
PM7_COSMO_Volue_cubic_ang	264.72
PM7_Electron_Affinity_ev	5.039
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-8.472
PM7_Electronigativity_ev	8.472
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	10.45365336440431
OPENEYE_Name	(4~{E})-4-[(2-fluoro-4-methyl-phenyl)hydrazono]-5-imino-1~{H}-pyrazol-2-ium-3-amine
SMILES	c1cc(c(cc1C)F)NN=C2C(=[NH+]NC2=N)N
Canonical_SMILES	Cc1ccc(c(c1)F)N/N=C1/C(=[NH]NC1=N)N
InChI	1/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14H,1H3,(H4,12,13,15,16,17)/p+1/fC10H12FN6/h12,16-17H,13H2/q+1
InChI_3D	1S/C10H12FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14,16H,1H3,(H4,12,13,15,17)
AuxInfo	1/1/N:10,1,2,3,4,6,5,7,8,9,17,15,12,16,13,11,14/E:(9,10)(12,13)(16,17)/F:10,1,2,3,4,6,5,7,9,8,17,12,15,16,13,14,11/rA:29nCCCCCCCCCCN+NNNNNFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s4;d8;w9;w7;s9s11;s8;s5s13;s6;s1;s2;s3;s10;s10;s10;s12;s14;s15;s15;s16;s11;/rC:-2.3603,-3.2295,0;-1.7714,-2.4212,0;-.9609,-4.2553,0;-1.9601,-4.1459,0;-.7722,-2.5306,0;-.3618,-3.4481,0;;1.0015,0,0;-.3065,.9518,0;-2.5525,-4.9516,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-.7608,-4.7135,0;-2.9553,-4.6554,0;-2.1497,-5.2478,0;-2.8487,-5.3544,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;
Duplicates	CHEMBL5197773_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p7_t0.sdf