CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197773_s0_p0_t1 (2540666)

Formula C₁₀H₁₁FN₆

MW 234.24

InChIKey MOWXLKFIGRAZDL-LUZCOMEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

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 1.09

logP 3.5994

PSA 105.44

MR 62.9385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.28339

PM7_Total_Energy_ev -2957.11428

PM7_Electronic_Energy_ev -17434.13261

PM7_Dipole_Debye 1.77043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 255.27

PM7_COSMO_Volue_cubic_ang 264.48

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.4156796745373326

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

SMILES c1cc(c(cc1C)F)N=Nc2c(n[nH]c2N)N

Canonical_SMILES Cc1ccc(c(c1)F)/N=N/c1c(N)n[nH]c1N

InChI 1/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4H,1H3,(H5,12,13,16,17)/f/h16H,12-13H2

InChI_3D 1S/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4H,1H3,(H5,12,13,16,17)/b15-14+

AuxInfo 1/1/N:10,1,2,3,4,7,5,6,8,9,17,15,16,12,13,11,14/E:(9,10)(12,13)(16,17)/F:10,1,2,3,4,7,5,6,9,8,17,16,15,12,13,14,11/rA:28nCCCCCCCCCCNNNNNNFHHHHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s6;d6;s4;d8;s5;s6w12;s9s11;s8;s9;s7;s1;s2;s3;s10;s10;s10;s14;s15;s15;s16;s16;/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;-.3065,.9518,0;1.0015,0,0;-2.5525,-4.9516,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-.7608,-4.7135,0;-2.1497,-5.2478,0;-2.9553,-4.6554,0;-2.8487,-5.3544,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5197773_s0_p0_t1;CHEMBL5197773_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.sdf

Formula	C₁₀H₁₁FN₆
MW	234.24
InChIKey	MOWXLKFIGRAZDL-LUZCOMEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
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	1.09
logP	3.5994
PSA	105.44
MR	62.9385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.28339
PM7_Total_Energy_ev	-2957.11428
PM7_Electronic_Energy_ev	-17434.13261
PM7_Dipole_Debye	1.77043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	255.27
PM7_COSMO_Volue_cubic_ang	264.48
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.4156796745373326
OPENEYE_Name	4-[(~{E})-(2-fluoro-4-methyl-phenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1cc(c(cc1C)F)N=Nc2c(n[nH]c2N)N
Canonical_SMILES	Cc1ccc(c(c1)F)/N=N/c1c(N)n[nH]c1N
InChI	1/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4H,1H3,(H5,12,13,16,17)/f/h16H,12-13H2
InChI_3D	1S/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4H,1H3,(H5,12,13,16,17)/b15-14+
AuxInfo	1/1/N:10,1,2,3,4,7,5,6,8,9,17,15,16,12,13,11,14/E:(9,10)(12,13)(16,17)/F:10,1,2,3,4,7,5,6,9,8,17,16,15,12,13,14,11/rA:28nCCCCCCCCCCNNNNNNFHHHHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s6;d6;s4;d8;s5;s6w12;s9s11;s8;s9;s7;s1;s2;s3;s10;s10;s10;s14;s15;s15;s16;s16;/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;-.3065,.9518,0;1.0015,0,0;-2.5525,-4.9516,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.6322,-3.5569,0;-2.8573,-3.1751,0;-1.9735,-1.9639,0;-.7608,-4.7135,0;-2.1497,-5.2478,0;-2.9553,-4.6554,0;-2.8487,-5.3544,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5197773_s0_p0_t1;CHEMBL5197773_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t1.sdf