CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196727_t0 (2539547)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey IKQDRNCTTVWDES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 1.475

PSA 45.56

MR 65.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.48787

PM7_Total_Energy_ev -2379.35267

PM7_Electronic_Energy_ev -14299.10007

PM7_Dipole_Debye 4.04415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 241.77

PM7_COSMO_Volue_cubic_ang 248.59

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.497684046447775

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

SMILES c1ccnc(c1)N2C(=O)CC(=N2)CCC

Canonical_SMILES CCCC1=NN(C(=O)C1)c1ccccn1

InChI 1/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-7H,2,5,8H2,1H3

InChI_3D 1S/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-7H,2,5,8H2,1H3

AuxInfo 1/0/N:9,11,1,2,10,3,4,8,6,5,7,12,13,14,15/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;;s6;s9s10;d4s5;d6;s5s7s13;d7;s1;s2;s3;s4;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8241,3.1992,0;2.6492,1.591,0;3.3226,2.3323,0;4.0573,5.934,0;3.2352,4.1108,0;3.6462,5.0224,0;0,2.0104,0;1.844,2.9988,0;1.735,2.0001,0;2.854,.6122,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6558,1.9596,0;3.7278,2.6252,0;4.5131,5.7284,0;3.6015,6.1395,0;4.2629,6.3898,0;3.691,3.9052,0;2.7794,4.3163,0;3.1905,5.2279,0;4.102,4.8168,0;

Duplicates CHEMBL5196727_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	IKQDRNCTTVWDES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	1.475
PSA	45.56
MR	65.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.48787
PM7_Total_Energy_ev	-2379.35267
PM7_Electronic_Energy_ev	-14299.10007
PM7_Dipole_Debye	4.04415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	241.77
PM7_COSMO_Volue_cubic_ang	248.59
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.497684046447775
OPENEYE_Name	5-propyl-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)CCC
Canonical_SMILES	CCCC1=NN(C(=O)C1)c1ccccn1
InChI	1/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-7H,2,5,8H2,1H3
InChI_3D	1S/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-7H,2,5,8H2,1H3
AuxInfo	1/0/N:9,11,1,2,10,3,4,8,6,5,7,12,13,14,15/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;;s6;s9s10;d4s5;d6;s5s7s13;d7;s1;s2;s3;s4;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8241,3.1992,0;2.6492,1.591,0;3.3226,2.3323,0;4.0573,5.934,0;3.2352,4.1108,0;3.6462,5.0224,0;0,2.0104,0;1.844,2.9988,0;1.735,2.0001,0;2.854,.6122,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6558,1.9596,0;3.7278,2.6252,0;4.5131,5.7284,0;3.6015,6.1395,0;4.2629,6.3898,0;3.691,3.9052,0;2.7794,4.3163,0;3.1905,5.2279,0;4.102,4.8168,0;
Duplicates	CHEMBL5196727_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t0.sdf