CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196389_t1 (2539179)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey OCOMYTHLYGCIJO-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 74.46858

PM7_Total_Energy_ev -2869.54508

PM7_Electronic_Energy_ev -18869.18754

PM7_Dipole_Debye 7.31434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 282.23

PM7_COSMO_Volue_cubic_ang 298.55

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.874002007528231

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

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)C

Canonical_SMILES Cc1cccc(c1)c1cc(=O)n([nH]1)c1ccccn1

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

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

AuxInfo 1/0/N:15,1,3,2,5,4,6,8,7,14,10,9,12,11,13,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;s10;d8s11;s12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;5.7182,1.2087,0;-.8675,.4975,0;4.7241,1.3178,0;6.3104,2.0209,0;.8675,.4975,0;4.9085,3.0431,0;-.8675,1.5027,0;4.3163,2.2308,0;5.9085,2.9422,0;.8675,1.5027,0;3.3218,2.3356,0;1.8444,2.9945,0;2.8222,3.2036,0;6.9395,4.3563,0;0,2.0104,0;2.6523,1.5906,0;1.735,2.0001,0;1.1025,3.665,0;0,-.5,0;5.9201,.7513,0;-1.3001,.2469,0;4.4296,.9137,0;6.8074,1.9664,0;1.3001,.2469,0;4.7045,3.4996,0;-1.3012,1.7514,0;3.0257,3.6604,0;7.3435,4.0617,0;6.5355,4.6509,0;7.2341,4.7603,0;2.7563,1.1015,0;

Duplicates CHEMBL5196389_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	OCOMYTHLYGCIJO-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	74.46858
PM7_Total_Energy_ev	-2869.54508
PM7_Electronic_Energy_ev	-18869.18754
PM7_Dipole_Debye	7.31434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	282.23
PM7_COSMO_Volue_cubic_ang	298.55
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.874002007528231
OPENEYE_Name	5-(m-tolyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)C
Canonical_SMILES	Cc1cccc(c1)c1cc(=O)n([nH]1)c1ccccn1
InChI	1/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3
InChI_3D	1S/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3
AuxInfo	1/0/N:15,1,3,2,5,4,6,8,7,14,10,9,12,11,13,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;s10;d8s11;s12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;5.7182,1.2087,0;-.8675,.4975,0;4.7241,1.3178,0;6.3104,2.0209,0;.8675,.4975,0;4.9085,3.0431,0;-.8675,1.5027,0;4.3163,2.2308,0;5.9085,2.9422,0;.8675,1.5027,0;3.3218,2.3356,0;1.8444,2.9945,0;2.8222,3.2036,0;6.9395,4.3563,0;0,2.0104,0;2.6523,1.5906,0;1.735,2.0001,0;1.1025,3.665,0;0,-.5,0;5.9201,.7513,0;-1.3001,.2469,0;4.4296,.9137,0;6.8074,1.9664,0;1.3001,.2469,0;4.7045,3.4996,0;-1.3012,1.7514,0;3.0257,3.6604,0;7.3435,4.0617,0;6.5355,4.6509,0;7.2341,4.7603,0;2.7563,1.1015,0;
Duplicates	CHEMBL5196389_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t1.sdf