CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191095_s0_p0_t0 (2533375)

Formula C₉H₈F₂N₆

MW 238.2

InChIKey PDZGKTAFGCAUMC-OQNQDAGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.2228

PSA 98.65

MR 66.8745

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.98372

PM7_Total_Energy_ev -3258.86481

PM7_Electronic_Energy_ev -17770.04605

PM7_Dipole_Debye 3.32644

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 242.4

PM7_COSMO_Volue_cubic_ang 250.8

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 3.3991054525325213

OPENEYE_Name (4~{E})-4-[(2,3-difluorophenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine

SMILES c1cc(c(c(c1)F)F)NN=C2C(=NNC2=N)N

Canonical_SMILES N=C1NN=C(/C/1=N/Nc1cccc(c1F)F)N

InChI 1/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)/f/h12,16H,13H2

InChI_3D 1S/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)

AuxInfo 1/1/N:1,3,2,5,4,6,7,8,9,16,17,14,11,15,12,10,13/E:(8,9)(12,13)(16,17)/F:1,3,2,5,4,6,7,9,8,16,17,11,14,15,12,13,10/rA:25nCCCCCCCCCNNNNNNFFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;/rC:-2.3603,-3.2295,0;-1.7714,-2.4212,0;-1.9601,-4.1459,0;-.7722,-2.5306,0;-.9609,-4.2553,0;-.3618,-3.4481,0;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.5607,-5.1717,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-2.2563,-4.5488,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5191095_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.sdf

Formula	C₉H₈F₂N₆
MW	238.2
InChIKey	PDZGKTAFGCAUMC-OQNQDAGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.2228
PSA	98.65
MR	66.8745
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.98372
PM7_Total_Energy_ev	-3258.86481
PM7_Electronic_Energy_ev	-17770.04605
PM7_Dipole_Debye	3.32644
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	242.4
PM7_COSMO_Volue_cubic_ang	250.8
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	3.3991054525325213
OPENEYE_Name	(4~{E})-4-[(2,3-difluorophenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine
SMILES	c1cc(c(c(c1)F)F)NN=C2C(=NNC2=N)N
Canonical_SMILES	N=C1NN=C(/C/1=N/Nc1cccc(c1F)F)N
InChI	1/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)/f/h12,16H,13H2
InChI_3D	1S/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3,14H,(H4,12,13,15,16,17)
AuxInfo	1/1/N:1,3,2,5,4,6,7,8,9,16,17,14,11,15,12,10,13/E:(8,9)(12,13)(16,17)/F:1,3,2,5,4,6,7,9,8,16,17,11,14,15,12,13,10/rA:25nCCCCCCCCCNNNNNNFFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s4s12;s5;s6;s1;s2;s3;s11;s13;s14;s14;s15;/rC:-2.3603,-3.2295,0;-1.7714,-2.4212,0;-1.9601,-4.1459,0;-.7722,-2.5306,0;-.9609,-4.2553,0;-.3618,-3.4481,0;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.5607,-5.1717,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-2.2563,-4.5488,0;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5191095_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t0.sdf