CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193741_s0_p0_t1 (2536280)

Formula C₁₆H₁₃FN₆O

MW 324.32

InChIKey KADCARLRMDBLKW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.4529

PSA 111.65

MR 87.7823

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.84539

PM7_Total_Energy_ev -4015.78512

PM7_Electronic_Energy_ev -27686.69079

PM7_Dipole_Debye 2.53816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 333.74

PM7_COSMO_Volue_cubic_ang 361.91

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.816405385595921

OPENEYE_Name [3,5-diamino-4-[(~{E})-(2-fluorophenyl)azo]pyrazol-1-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)n2c(c(c(n2)N)N=Nc3ccccc3F)N

Canonical_SMILES Fc1ccccc1/N=N/c1c(N)nn(c1N)C(=O)c1ccccc1

InChI 1/C16H13FN6O/c17-11-8-4-5-9-12(11)20-21-13-14(18)22-23(15(13)19)16(24)10-6-2-1-3-7-10/h1-9H,19H2,(H2,18,22)/f/h18H2

InChI_3D 1S/C16H13FN6O/c17-11-8-4-5-9-12(11)20-21-13-14(18)22-23(15(13)19)16(24)10-6-2-1-3-7-10/h1-9H,19H2,(H2,18,22)/b21-20+

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,10,13,11,12,14,15,16,24,21,22,18,19,17,20,23/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d9s11;s12;d12;s10;d14;s11;s12w18;s15s16s17;s14;s15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;/rC:2.8948,4.2032,0;1.9424,3.8983,0;3.639,3.5352,0;-.9506,-4.2565,0;-1.9456,-4.1565,0;1.732,2.9153,0;3.4286,2.5522,0;-.3618,-3.4482,0;-2.356,-3.2389,0;2.4741,2.2373,0;-.7722,-2.5306,0;;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;3.007,.5893,0;-2.1796,-1.5084,0;2.9995,4.6921,0;1.5718,4.2339,0;4.1145,3.6897,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;1.2558,2.7629,0;3.8007,2.2183,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5193741_s0_p0_t1;CHEMBL5193741_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.sdf

Formula	C₁₆H₁₃FN₆O
MW	324.32
InChIKey	KADCARLRMDBLKW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.4529
PSA	111.65
MR	87.7823
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.84539
PM7_Total_Energy_ev	-4015.78512
PM7_Electronic_Energy_ev	-27686.69079
PM7_Dipole_Debye	2.53816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	333.74
PM7_COSMO_Volue_cubic_ang	361.91
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.816405385595921
OPENEYE_Name	[3,5-diamino-4-[(~{E})-(2-fluorophenyl)azo]pyrazol-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)n2c(c(c(n2)N)N=Nc3ccccc3F)N
Canonical_SMILES	Fc1ccccc1/N=N/c1c(N)nn(c1N)C(=O)c1ccccc1
InChI	1/C16H13FN6O/c17-11-8-4-5-9-12(11)20-21-13-14(18)22-23(15(13)19)16(24)10-6-2-1-3-7-10/h1-9H,19H2,(H2,18,22)/f/h18H2
InChI_3D	1S/C16H13FN6O/c17-11-8-4-5-9-12(11)20-21-13-14(18)22-23(15(13)19)16(24)10-6-2-1-3-7-10/h1-9H,19H2,(H2,18,22)/b21-20+
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,10,13,11,12,14,15,16,24,21,22,18,19,17,20,23/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d9s11;s12;d12;s10;d14;s11;s12w18;s15s16s17;s14;s15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;/rC:2.8948,4.2032,0;1.9424,3.8983,0;3.639,3.5352,0;-.9506,-4.2565,0;-1.9456,-4.1565,0;1.732,2.9153,0;3.4286,2.5522,0;-.3618,-3.4482,0;-2.356,-3.2389,0;2.4741,2.2373,0;-.7722,-2.5306,0;;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;3.007,.5893,0;-2.1796,-1.5084,0;2.9995,4.6921,0;1.5718,4.2339,0;4.1145,3.6897,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;1.2558,2.7629,0;3.8007,2.2183,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5193741_s0_p0_t1;CHEMBL5193741_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t1.sdf