CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199294_s0_t0 (2542253)

Formula C₉H₇FN₄O₂

MW 222.18

InChIKey NPPKSEYGKCBZII-YHMJCDSINA-N

Entry_Date 2023-10-01

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 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.1338

PSA 86.57

MR 58.4831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.85331

PM7_Total_Energy_ev -2997.15492

PM7_Electronic_Energy_ev -16044.40912

PM7_Dipole_Debye 2.41217

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 230.15

PM7_COSMO_Volue_cubic_ang 233.69

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.655648099947944

OPENEYE_Name (4~{Z})-4-[(2-fluorophenyl)hydrazono]-5-imino-isoxazolidin-3-one

SMILES c1ccc(c(c1)NN=C2C(=N)ONC2=O)F

Canonical_SMILES O=C1NOC(=N)/C/1=N/Nc1ccccc1F

InChI 1/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4,11-12H,(H,14,15)/f/h14H

InChI_3D 1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4,11-12H,(H,14,15)/b11-8+,13-7-

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,10,13,11,12,14,15/F:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;w8;w7;s9;s5s11;d9;s8s12;s6;s1;s2;s3;s4;s10;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;;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;1.789,1.1056,0;.3139,-1.7752,0;

Duplicates CHEMBL5199294_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.sdf

Formula	C₉H₇FN₄O₂
MW	222.18
InChIKey	NPPKSEYGKCBZII-YHMJCDSINA-N
Entry_Date	2023-10-01
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	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.1338
PSA	86.57
MR	58.4831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.85331
PM7_Total_Energy_ev	-2997.15492
PM7_Electronic_Energy_ev	-16044.40912
PM7_Dipole_Debye	2.41217
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	230.15
PM7_COSMO_Volue_cubic_ang	233.69
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.655648099947944
OPENEYE_Name	(4~{Z})-4-[(2-fluorophenyl)hydrazono]-5-imino-isoxazolidin-3-one
SMILES	c1ccc(c(c1)NN=C2C(=N)ONC2=O)F
Canonical_SMILES	O=C1NOC(=N)/C/1=N/Nc1ccccc1F
InChI	1/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4,11-12H,(H,14,15)/f/h14H
InChI_3D	1S/C9H7FN4O2/c10-5-3-1-2-4-6(5)12-13-7-8(11)16-14-9(7)15/h1-4,11-12H,(H,14,15)/b11-8+,13-7-
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,10,13,11,12,14,15/F:m/rA:23nCCCCCCCCCNNNNOOFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;w8;w7;s9;s5s11;d9;s8s12;s6;s1;s2;s3;s4;s10;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;;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-2.1796,-1.5084,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;-1.6291,.9257,0;1.789,1.1056,0;.3139,-1.7752,0;
Duplicates	CHEMBL5199294_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199294_s0_t0.sdf