CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198243_t0 (2541163)

Formula C₉H₇FN₄O₂

MW 222.18

InChIKey NKSUQBRBLWNJHR-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 0.4852

PSA 82.59

MR 60.7241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.12863

PM7_Total_Energy_ev -2998.5583

PM7_Electronic_Energy_ev -15982.36763

PM7_Dipole_Debye 1.72275

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 230.26

PM7_COSMO_Volue_cubic_ang 231.75

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.348396450459653

OPENEYE_Name 4-[(2-fluorophenyl)hydrazono]pyrazolidine-3,5-dione

SMILES c1ccc(c(c1)NN=C2C(=O)NNC2=O)F

Canonical_SMILES O=C1NNC(=O)C1=NNc1ccccc1F

InChI 1/C9H7FN4O2/c10-5-3-1-2-4-6(5)11-12-7-8(15)13-14-9(7)16/h1-4,11H,(H2,12,13,14,15,16)/f/h13-14H

InChI_3D 1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)11-12-7-8(15)13-14-9(7)16/h1-4,11H,(H2,12,13,14,15,16)

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,13,10,11,12,14,15/E:(8,9)(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s8;s9s11;s5s10;d8;d9;s6;s1;s2;s3;s4;s11;s12;s13;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;.5,2.0426,0;.3139,-1.7752,0;

Duplicates CHEMBL5198243_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.sdf

Formula	C₉H₇FN₄O₂
MW	222.18
InChIKey	NKSUQBRBLWNJHR-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	0.4852
PSA	82.59
MR	60.7241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.12863
PM7_Total_Energy_ev	-2998.5583
PM7_Electronic_Energy_ev	-15982.36763
PM7_Dipole_Debye	1.72275
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	230.26
PM7_COSMO_Volue_cubic_ang	231.75
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.348396450459653
OPENEYE_Name	4-[(2-fluorophenyl)hydrazono]pyrazolidine-3,5-dione
SMILES	c1ccc(c(c1)NN=C2C(=O)NNC2=O)F
Canonical_SMILES	O=C1NNC(=O)C1=NNc1ccccc1F
InChI	1/C9H7FN4O2/c10-5-3-1-2-4-6(5)11-12-7-8(15)13-14-9(7)16/h1-4,11H,(H2,12,13,14,15,16)/f/h13-14H
InChI_3D	1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)11-12-7-8(15)13-14-9(7)16/h1-4,11H,(H2,12,13,14,15,16)
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,13,10,11,12,14,15/E:(8,9)(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s8;s9s11;s5s10;d8;d9;s6;s1;s2;s3;s4;s11;s12;s13;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;.5,2.0426,0;.3139,-1.7752,0;
Duplicates	CHEMBL5198243_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198243_t0.sdf