CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198112_t1 (2541021)

Formula C₁₄H₁₂N₄O₂

MW 268.27

InChIKey MSLFTNMYURWHNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.6312

PSA 72.8

MR 73.9077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.38998

PM7_Total_Energy_ev -3214.01722

PM7_Electronic_Energy_ev -21487.28835

PM7_Dipole_Debye 7.5844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 285.09

PM7_COSMO_Volue_cubic_ang 304.64

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.8985688264376788

OPENEYE_Name 5-(2-methoxyphenyl)-2-pyrimidin-2-yl-1~{H}-pyrazol-3-one

SMILES c1ccc(c(c1)c2cc(=O)n([nH]2)c3ncccn3)OC

Canonical_SMILES COc1ccccc1c1cc(=O)n([nH]1)c1ncccn1

InChI 1/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-9,17H,1H3

InChI_3D 1S/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-9,17H,1H3

AuxInfo 1/0/N:14,1,2,5,3,4,6,7,13,8,11,9,12,10,15,16,17,18,19,20/E:(7,8)(15,16)/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;;s8;;d11s12;;s6d10;d7s10;s11;s10s12s17;d12;s9s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s17;/rC:6.7666,2.4437,0;7.1786,1.5324,0;5.7721,2.5483,0;6.59,.7176,0;;0,1.0051,0;.8674,-.4976,0;5.1835,1.7334,0;5.5895,.8139,0;1.7348,1.0051,0;4.189,1.8381,0;2.7116,2.497,0;3.6894,2.7061,0;5.4133,-.9091,0;.8674,1.5126,0;1.7348,0,0;3.5196,1.0931,0;2.6023,1.5026,0;1.9697,3.1674,0;5.004,.0033,0;7.0594,2.849,0;7.676,1.4823,0;5.5681,3.0048,0;6.796,.262,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.8928,3.1629,0;5.8695,-.7045,0;4.9571,-1.1138,0;5.6179,-1.3653,0;3.6236,.604,0;

Duplicates CHEMBL5198112_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.sdf

Formula	C₁₄H₁₂N₄O₂
MW	268.27
InChIKey	MSLFTNMYURWHNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.6312
PSA	72.8
MR	73.9077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.38998
PM7_Total_Energy_ev	-3214.01722
PM7_Electronic_Energy_ev	-21487.28835
PM7_Dipole_Debye	7.5844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	285.09
PM7_COSMO_Volue_cubic_ang	304.64
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.8985688264376788
OPENEYE_Name	5-(2-methoxyphenyl)-2-pyrimidin-2-yl-1~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)c2cc(=O)n([nH]2)c3ncccn3)OC
Canonical_SMILES	COc1ccccc1c1cc(=O)n([nH]1)c1ncccn1
InChI	1/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-9,17H,1H3
InChI_3D	1S/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-9,17H,1H3
AuxInfo	1/0/N:14,1,2,5,3,4,6,7,13,8,11,9,12,10,15,16,17,18,19,20/E:(7,8)(15,16)/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;;s8;;d11s12;;s6d10;d7s10;s11;s10s12s17;d12;s9s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s17;/rC:6.7666,2.4437,0;7.1786,1.5324,0;5.7721,2.5483,0;6.59,.7176,0;;0,1.0051,0;.8674,-.4976,0;5.1835,1.7334,0;5.5895,.8139,0;1.7348,1.0051,0;4.189,1.8381,0;2.7116,2.497,0;3.6894,2.7061,0;5.4133,-.9091,0;.8674,1.5126,0;1.7348,0,0;3.5196,1.0931,0;2.6023,1.5026,0;1.9697,3.1674,0;5.004,.0033,0;7.0594,2.849,0;7.676,1.4823,0;5.5681,3.0048,0;6.796,.262,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.8928,3.1629,0;5.8695,-.7045,0;4.9571,-1.1138,0;5.6179,-1.3653,0;3.6236,.604,0;
Duplicates	CHEMBL5198112_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t1.sdf