CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193741_s0_p0_t0 (2536279)

Formula C₁₆H₁₃FN₆O

MW 324.32

InChIKey QWLZAGXPSVKHOY-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 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.2456

PSA 106.93

MR 96.7263

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.86672

PM7_Total_Energy_ev -4015.5734

PM7_Electronic_Energy_ev -27651.66056

PM7_Dipole_Debye 5.80372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 332.87

PM7_COSMO_Volue_cubic_ang 359.27

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.4012071103069292

OPENEYE_Name [(4~{Z})-3-amino-4-[(2-fluorophenyl)hydrazono]-5-imino-pyrazol-1-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2C(=N)C(=NNc3ccccc3F)C(=N2)N

Canonical_SMILES NC1=NN(C(=N)/C/1=NNc1ccccc1F)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/h1-9,19-20H,(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/h1-9,19-20H,(H2,18,22)/b19-15-,21-13-

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,10,12,11,13,14,15,16,24,21,18,22,19,17,20,23/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s10;d14;w15;w13;s15s16s17;s14;s11s19;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;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;1.3844,-1.2663,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5193741_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.sdf

Formula	C₁₆H₁₃FN₆O
MW	324.32
InChIKey	QWLZAGXPSVKHOY-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	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.2456
PSA	106.93
MR	96.7263
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.86672
PM7_Total_Energy_ev	-4015.5734
PM7_Electronic_Energy_ev	-27651.66056
PM7_Dipole_Debye	5.80372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	332.87
PM7_COSMO_Volue_cubic_ang	359.27
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.4012071103069292
OPENEYE_Name	[(4~{Z})-3-amino-4-[(2-fluorophenyl)hydrazono]-5-imino-pyrazol-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2C(=N)C(=NNc3ccccc3F)C(=N2)N
Canonical_SMILES	NC1=NN(C(=N)/C/1=NNc1ccccc1F)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/h1-9,19-20H,(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/h1-9,19-20H,(H2,18,22)/b19-15-,21-13-
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,10,12,11,13,14,15,16,24,21,18,22,19,17,20,23/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s10;d14;w15;w13;s15s16s17;s14;s11s19;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;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;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;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;1.3844,-1.2663,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5193741_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p0_t0.sdf