CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190321_t0 (2532523)

Formula C₁₄H₁₀FN₃O

MW 255.25

InChIKey YPYGALZOAGHBKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 1.8623

PSA 45.56

MR 75.728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.16339

PM7_Total_Energy_ev -3172.13184

PM7_Electronic_Energy_ev -19503.67628

PM7_Dipole_Debye 4.28997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 267.15

PM7_COSMO_Volue_cubic_ang 283.83

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 3.2441866984126984

OPENEYE_Name 5-(2-fluorophenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one

SMILES c1ccc(c(c1)C2=NN(C(=O)C2)c3ccccn3)F

Canonical_SMILES O=C1CC(=NN1c1ccccn1)c1ccccc1F

InChI 1/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-8H,9H2

InChI_3D 1S/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOFHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;s12s13;d8s11;d12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:5.8981,2.9375,0;6.3092,2.0258,0;;-.8675,.4975,0;4.9037,3.0431,0;5.7198,1.2115,0;.8675,.4975,0;-.8675,1.5027,0;4.3143,2.2288,0;4.7194,1.3089,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;4.1331,.4988,0;6.1913,3.3425,0;6.8066,1.9752,0;0,-.5,0;-1.3001,.2469,0;4.7002,3.4998,0;5.9254,.7557,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;

Duplicates CHEMBL5190321_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.sdf

Formula	C₁₄H₁₀FN₃O
MW	255.25
InChIKey	YPYGALZOAGHBKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	1.8623
PSA	45.56
MR	75.728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.16339
PM7_Total_Energy_ev	-3172.13184
PM7_Electronic_Energy_ev	-19503.67628
PM7_Dipole_Debye	4.28997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	267.15
PM7_COSMO_Volue_cubic_ang	283.83
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	3.2441866984126984
OPENEYE_Name	5-(2-fluorophenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)C2=NN(C(=O)C2)c3ccccn3)F
Canonical_SMILES	O=C1CC(=NN1c1ccccn1)c1ccccc1F
InChI	1/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-8H,9H2
InChI_3D	1S/C14H10FN3O/c15-11-6-2-1-5-10(11)12-9-14(19)18(17-12)13-7-3-4-8-16-13/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOFHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;s12s13;d8s11;d12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:5.8981,2.9375,0;6.3092,2.0258,0;;-.8675,.4975,0;4.9037,3.0431,0;5.7198,1.2115,0;.8675,.4975,0;-.8675,1.5027,0;4.3143,2.2288,0;4.7194,1.3089,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;4.1331,.4988,0;6.1913,3.3425,0;6.8066,1.9752,0;0,-.5,0;-1.3001,.2469,0;4.7002,3.4998,0;5.9254,.7557,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;
Duplicates	CHEMBL5190321_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190321_t0.sdf