CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186432_t0 (2528283)

Formula C₁₄H₁₁N₃O

MW 237.26

InChIKey WOMZEWNZGULGJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

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 3.42

logP 1.7232

PSA 45.56

MR 75.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.80875

PM7_Total_Energy_ev -2720.06722

PM7_Electronic_Energy_ev -17181.72025

PM7_Dipole_Debye 4.05307

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 262.76

PM7_COSMO_Volue_cubic_ang 277.17

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.064183391434263

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

SMILES c1ccc(cc1)C2=NN(C(=O)C2)c3ccccn3

Canonical_SMILES O=C1CC(=NN1c1ccccn1)c1ccccc1

InChI 1/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-9H,10H2

InChI_3D 1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,10,12,11,13,15,16,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s10;;s12s13;d9s11;d12;s11s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:6.3135,2.0164,0;5.7271,1.2063,0;5.9104,2.9316,0;;-.8675,.4975,0;4.7275,1.3125,0;4.9108,3.0378,0;.8675,.4975,0;-.8675,1.5027,0;4.3143,2.2288,0;.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;6.8107,1.9636,0;5.9306,.7496,0;6.2054,3.3353,0;0,-.5,0;-1.3001,.2469,0;4.4344,.9075,0;4.7093,3.4954,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;

Duplicates CHEMBL5186432_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.sdf

Formula	C₁₄H₁₁N₃O
MW	237.26
InChIKey	WOMZEWNZGULGJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
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	3.42
logP	1.7232
PSA	45.56
MR	75.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.80875
PM7_Total_Energy_ev	-2720.06722
PM7_Electronic_Energy_ev	-17181.72025
PM7_Dipole_Debye	4.05307
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	262.76
PM7_COSMO_Volue_cubic_ang	277.17
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.064183391434263
OPENEYE_Name	5-phenyl-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccc(cc1)C2=NN(C(=O)C2)c3ccccn3
Canonical_SMILES	O=C1CC(=NN1c1ccccn1)c1ccccc1
InChI	1/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-9H,10H2
InChI_3D	1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,10,12,11,13,15,16,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s10;;s12s13;d9s11;d12;s11s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:6.3135,2.0164,0;5.7271,1.2063,0;5.9104,2.9316,0;;-.8675,.4975,0;4.7275,1.3125,0;4.9108,3.0378,0;.8675,.4975,0;-.8675,1.5027,0;4.3143,2.2288,0;.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;6.8107,1.9636,0;5.9306,.7496,0;6.2054,3.3353,0;0,-.5,0;-1.3001,.2469,0;4.4344,.9075,0;4.7093,3.4954,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;
Duplicates	CHEMBL5186432_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186432_t0.sdf