CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197773_s0_p0_t0 (2540665)

Formula C₁₀H₁₁FN₆

MW 234.24

InChIKey NYTVYOBYYZIITM-OQNQDAGHNA-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 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.3921

PSA 98.65

MR 71.8825

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.14747

PM7_Total_Energy_ev -2956.94149

PM7_Electronic_Energy_ev -17351.1802

PM7_Dipole_Debye 2.86637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 254.6

PM7_COSMO_Volue_cubic_ang 262.73

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.025568785968759

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

SMILES c1cc(c(cc1C)F)NN=C2C(=NNC2=N)N

Canonical_SMILES Cc1ccc(c(c1)F)N/N=C1/C(=NNC1=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)/f/h12,16H,13H2

InChI_3D 1S/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14H,1H3,(H4,12,13,15,16,17)

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:28nCCCCCCCCCCNNNNNNFHHHHHHHHHHH/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;/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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.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;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5197773_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.sdf

Formula	C₁₀H₁₁FN₆
MW	234.24
InChIKey	NYTVYOBYYZIITM-OQNQDAGHNA-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	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.3921
PSA	98.65
MR	71.8825
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.14747
PM7_Total_Energy_ev	-2956.94149
PM7_Electronic_Energy_ev	-17351.1802
PM7_Dipole_Debye	2.86637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	254.6
PM7_COSMO_Volue_cubic_ang	262.73
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.025568785968759
OPENEYE_Name	(4~{E})-4-[(2-fluoro-4-methyl-phenyl)hydrazono]-5-imino-1~{H}-pyrazol-3-amine
SMILES	c1cc(c(cc1C)F)NN=C2C(=NNC2=N)N
Canonical_SMILES	Cc1ccc(c(c1)F)N/N=C1/C(=NNC1=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)/f/h12,16H,13H2
InChI_3D	1S/C10H11FN6/c1-5-2-3-7(6(11)4-5)14-15-8-9(12)16-17-10(8)13/h2-4,14H,1H3,(H4,12,13,15,16,17)
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:28nCCCCCCCCCCNNNNNNFHHHHHHHHHHH/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;/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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.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;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5197773_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197773_s0_p0_t0.sdf