CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185402_t1 (2527185)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey YINMUYQRDDZKME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.536

PSA 50.68

MR 74.5867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.23029

PM7_Total_Energy_ev -2869.55966

PM7_Electronic_Energy_ev -18769.59286

PM7_Dipole_Debye 7.36552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 282.49

PM7_COSMO_Volue_cubic_ang 298.36

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.8319444583437576

OPENEYE_Name 5-(p-tolyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)c1[nH]n(c(=O)c1)c1ccccn1

InChI 1/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,17H,1H3

InChI_3D 1S/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,17H,1H3

AuxInfo 1/0/N:15,1,2,7,5,6,3,4,8,14,10,9,12,11,13,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;d12s13;s10;d8s11;s12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;4.2333,4.2074,0;2.6523,4.9221,0;4.6474,5.1233,0;3.0664,5.838,0;.8675,.4975,0;-.8675,1.5027,0;3.2379,4.1114,0;4.066,5.9433,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;4.4779,6.8545,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;4.5243,3.8008,0;2.1549,4.8719,0;5.1451,5.1713,0;2.7736,6.2433,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;4.9336,6.6486,0;4.0223,7.0605,0;4.6839,7.3101,0;1.4753,3.3355,0;

Duplicates CHEMBL5185402_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	YINMUYQRDDZKME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.536
PSA	50.68
MR	74.5867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.23029
PM7_Total_Energy_ev	-2869.55966
PM7_Electronic_Energy_ev	-18769.59286
PM7_Dipole_Debye	7.36552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	282.49
PM7_COSMO_Volue_cubic_ang	298.36
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.8319444583437576
OPENEYE_Name	5-(p-tolyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1[nH]n(c(=O)c1)c1ccccn1
InChI	1/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,17H,1H3
InChI_3D	1S/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,17H,1H3
AuxInfo	1/0/N:15,1,2,7,5,6,3,4,8,14,10,9,12,11,13,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;d12s13;s10;d8s11;s12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;4.2333,4.2074,0;2.6523,4.9221,0;4.6474,5.1233,0;3.0664,5.838,0;.8675,.4975,0;-.8675,1.5027,0;3.2379,4.1114,0;4.066,5.9433,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;4.4779,6.8545,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;4.5243,3.8008,0;2.1549,4.8719,0;5.1451,5.1713,0;2.7736,6.2433,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;4.9336,6.6486,0;4.0223,7.0605,0;4.6839,7.3101,0;1.4753,3.3355,0;
Duplicates	CHEMBL5185402_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t1.sdf