CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192546_t0 (2534944)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey REMKRVXVNFUGCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

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 3.27

logP 1.7318

PSA 54.79

MR 82.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.5044

PM7_Total_Energy_ev -3164.96182

PM7_Electronic_Energy_ev -20771.29489

PM7_Dipole_Debye 5.39185

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 291.79

PM7_COSMO_Volue_cubic_ang 310.83

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.0507634090058624

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

SMILES c1ccnc(c1)N2C(=O)CC(=N2)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)C1=NN(C(=O)C1)c1ccccn1

InChI 1/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3

InChI_3D 1S/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3

AuxInfo 1/0/N:15,1,3,2,4,5,6,8,7,14,9,10,12,11,13,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;s12s13;;d8s11;d12;s11s13s17;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;5.7153,1.2054,0;-.8675,.4975,0;4.7214,1.3154,0;6.3083,2.0171,0;.8675,.4975,0;4.9073,3.0405,0;-.8675,1.5027,0;4.3143,2.2288,0;5.9072,2.9387,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.0928,4.6608,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;6.4971,3.7462,0;0,-.5,0;5.9168,.7478,0;-1.3001,.2469,0;4.4264,.9116,0;6.8052,1.962,0;1.3001,.2469,0;4.7037,3.4972,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;5.6355,4.4586,0;6.5501,4.863,0;5.8906,5.1181,0;

Duplicates CHEMBL5192546_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	REMKRVXVNFUGCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
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	3.27
logP	1.7318
PSA	54.79
MR	82.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.5044
PM7_Total_Energy_ev	-3164.96182
PM7_Electronic_Energy_ev	-20771.29489
PM7_Dipole_Debye	5.39185
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	291.79
PM7_COSMO_Volue_cubic_ang	310.83
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.0507634090058624
OPENEYE_Name	5-(3-methoxyphenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)C1=NN(C(=O)C1)c1ccccn1
InChI	1/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3
InChI_3D	1S/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3
AuxInfo	1/0/N:15,1,3,2,4,5,6,8,7,14,9,10,12,11,13,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;s12s13;;d8s11;d12;s11s13s17;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;5.7153,1.2054,0;-.8675,.4975,0;4.7214,1.3154,0;6.3083,2.0171,0;.8675,.4975,0;4.9073,3.0405,0;-.8675,1.5027,0;4.3143,2.2288,0;5.9072,2.9387,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.0928,4.6608,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;6.4971,3.7462,0;0,-.5,0;5.9168,.7478,0;-1.3001,.2469,0;4.4264,.9116,0;6.8052,1.962,0;1.3001,.2469,0;4.7037,3.4972,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;5.6355,4.4586,0;6.5501,4.863,0;5.8906,5.1181,0;
Duplicates	CHEMBL5192546_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t0.sdf