CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191095_s0_p0_t1 (2533376)

Formula C₉H₈F₂N₆

MW 238.2

InChIKey ZPTVZBAQMKGYJQ-LUZCOMEKNA-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 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.4301

PSA 105.44

MR 57.9305

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.91615

PM7_Total_Energy_ev -3259.00555

PM7_Electronic_Energy_ev -17864.61207

PM7_Dipole_Debye 0.90621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 242.73

PM7_COSMO_Volue_cubic_ang 251.21

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.782200373672479

OPENEYE_Name 4-[(~{E})-(2,3-difluorophenyl)azo]-1~{H}-pyrazole-3,5-diamine

SMILES c1cc(c(c(c1)F)F)N=Nc2c(n[nH]c2N)N

Canonical_SMILES Fc1c(F)cccc1/N=N/c1c(N)n[nH]c1N

InChI 1/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/f/h16H,12-13H2

InChI_3D 1S/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+

AuxInfo 1/1/N:1,3,2,6,4,7,5,8,9,16,17,14,15,11,12,10,13/E:(8,9)(12,13)(16,17)/F:1,3,2,6,4,7,5,9,8,16,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNFFHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5607,-5.1717,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-2.2563,-4.5488,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5191095_s0_p0_t1;CHEMBL5191095_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.sdf

Formula	C₉H₈F₂N₆
MW	238.2
InChIKey	ZPTVZBAQMKGYJQ-LUZCOMEKNA-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	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.4301
PSA	105.44
MR	57.9305
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.91615
PM7_Total_Energy_ev	-3259.00555
PM7_Electronic_Energy_ev	-17864.61207
PM7_Dipole_Debye	0.90621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	242.73
PM7_COSMO_Volue_cubic_ang	251.21
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.782200373672479
OPENEYE_Name	4-[(~{E})-(2,3-difluorophenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1cc(c(c(c1)F)F)N=Nc2c(n[nH]c2N)N
Canonical_SMILES	Fc1c(F)cccc1/N=N/c1c(N)n[nH]c1N
InChI	1/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/f/h16H,12-13H2
InChI_3D	1S/C9H8F2N6/c10-4-2-1-3-5(6(4)11)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+
AuxInfo	1/1/N:1,3,2,6,4,7,5,8,9,16,17,14,15,11,12,10,13/E:(8,9)(12,13)(16,17)/F:1,3,2,6,4,7,5,9,8,16,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNFFHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5607,-5.1717,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-2.2563,-4.5488,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5191095_s0_p0_t1;CHEMBL5191095_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191095_s0_p0_t1.sdf