CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193741_s0_p7_t0 (2536281)

Formula C₁₆H₁₄FN₆O

MW 325.33

InChIKey QWLZAGXPSVKHOY-WPQLZJGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.4598

PSA 118.42

MR 97.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.13007

PM7_Total_Energy_ev -4022.0332

PM7_Electronic_Energy_ev -28128.63647

PM7_Dipole_Debye 10.38411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.102

PM7_LUMO_Energy_ev -5.055

PM7_COSMO_Area_square_ang 333.83

PM7_COSMO_Volue_cubic_ang 364.29

PM7_Electron_Affinity_ev 5.055

PM7_Ionization_Energy_ev 12.102

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -8.5785

PM7_Electronigativity_ev 8.5785

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 10.442835568326947

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

SMILES c1ccc(cc1)C(=O)N2C(=N)C(=NNc3ccccc3F)C(=[NH+]2)N

Canonical_SMILES NC1=[NH]N(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)/p+1/fC16H14FN6O/h22H,18H2/q+1

InChI_3D 1S/C16H14FN6O/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/h1-9,19-20,22H,18H2/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:38nCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHH/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;s17;/rC:3.1041,4.0518,0;3.1085,3.0518,0;2.2387,4.553,0;-.9506,-4.2565,0;-1.9456,-4.1565,0;2.2387,2.5478,0;1.3689,4.0491,0;-.3618,-3.4482,0;-2.356,-3.2389,0;1.3645,3.0439,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.3675,3.0413,0;-2.1796,-1.5084,0;3.5367,4.3024,0;3.5422,2.8031,0;2.2386,5.053,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;2.241,2.0478,0;.9363,4.2997,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;

Duplicates CHEMBL5193741_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.sdf

Formula	C₁₆H₁₄FN₆O
MW	325.33
InChIKey	QWLZAGXPSVKHOY-WPQLZJGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.4598
PSA	118.42
MR	97.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.13007
PM7_Total_Energy_ev	-4022.0332
PM7_Electronic_Energy_ev	-28128.63647
PM7_Dipole_Debye	10.38411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.102
PM7_LUMO_Energy_ev	-5.055
PM7_COSMO_Area_square_ang	333.83
PM7_COSMO_Volue_cubic_ang	364.29
PM7_Electron_Affinity_ev	5.055
PM7_Ionization_Energy_ev	12.102
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-8.5785
PM7_Electronigativity_ev	8.5785
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	10.442835568326947
OPENEYE_Name	[(4~{E})-3-amino-4-[(2-fluorophenyl)hydrazono]-5-imino-pyrazol-2-ium-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2C(=N)C(=NNc3ccccc3F)C(=[NH+]2)N
Canonical_SMILES	NC1=[NH]N(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)/p+1/fC16H14FN6O/h22H,18H2/q+1
InChI_3D	1S/C16H14FN6O/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/h1-9,19-20,22H,18H2/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:38nCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHH/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;s17;/rC:3.1041,4.0518,0;3.1085,3.0518,0;2.2387,4.553,0;-.9506,-4.2565,0;-1.9456,-4.1565,0;2.2387,2.5478,0;1.3689,4.0491,0;-.3618,-3.4482,0;-2.356,-3.2389,0;1.3645,3.0439,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.3675,3.0413,0;-2.1796,-1.5084,0;3.5367,4.3024,0;3.5422,2.8031,0;2.2386,5.053,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;2.241,2.0478,0;.9363,4.2997,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;
Duplicates	CHEMBL5193741_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193741_s0_p7_t0.sdf