CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191543_t0 (2533879)

Formula C₁₅H₁₂ClN₃O₂

MW 301.73

InChIKey RUBWYFPIRQGMDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.3852

PSA 54.79

MR 87.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.5571

PM7_Total_Energy_ev -3418.33271

PM7_Electronic_Energy_ev -23148.81539

PM7_Dipole_Debye 5.11907

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 307.45

PM7_COSMO_Volue_cubic_ang 333.94

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.0069471585244267

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

SMILES c1ccc(c(c1)C2=NN(C(=O)C2)c3cc(ccn3)Cl)OC

Canonical_SMILES COc1ccccc1C1=NN(C(=O)C1)c1nccc(c1)Cl

InChI 1/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-8H,9H2,1H3

InChI_3D 1S/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-8H,9H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,7,6,14,10,8,12,9,11,13,21,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;s12s13;;s7d11;d12;s11s13s17;d13;s9s15;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;/rC:5.8981,2.9375,0;6.3092,2.0258,0;4.9037,3.0431,0;5.7198,1.2115,0;-.8675,.4975,0;.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;4.5415,-.414,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;4.1331,.4988,0;0,-1,0;6.1913,3.3425,0;6.8066,1.9752,0;4.7002,3.4998,0;5.9254,.7557,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;4.9979,-.2098,0;4.0851,-.6182,0;4.7457,-.8704,0;

Duplicates CHEMBL5191543_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.sdf

Formula	C₁₅H₁₂ClN₃O₂
MW	301.73
InChIKey	RUBWYFPIRQGMDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.3852
PSA	54.79
MR	87.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.5571
PM7_Total_Energy_ev	-3418.33271
PM7_Electronic_Energy_ev	-23148.81539
PM7_Dipole_Debye	5.11907
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	307.45
PM7_COSMO_Volue_cubic_ang	333.94
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.0069471585244267
OPENEYE_Name	2-(4-chloro-2-pyridyl)-5-(2-methoxyphenyl)-4~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)C2=NN(C(=O)C2)c3cc(ccn3)Cl)OC
Canonical_SMILES	COc1ccccc1C1=NN(C(=O)C1)c1nccc(c1)Cl
InChI	1/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-8H,9H2,1H3
InChI_3D	1S/C15H12ClN3O2/c1-21-13-5-3-2-4-11(13)12-9-15(20)19(18-12)14-8-10(16)6-7-17-14/h2-8H,9H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,7,6,14,10,8,12,9,11,13,21,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;s12s13;;s7d11;d12;s11s13s17;d13;s9s15;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;/rC:5.8981,2.9375,0;6.3092,2.0258,0;4.9037,3.0431,0;5.7198,1.2115,0;-.8675,.4975,0;.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;4.5415,-.414,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;4.1331,.4988,0;0,-1,0;6.1913,3.3425,0;6.8066,1.9752,0;4.7002,3.4998,0;5.9254,.7557,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;4.9979,-.2098,0;4.0851,-.6182,0;4.7457,-.8704,0;
Duplicates	CHEMBL5191543_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191543_t0.sdf