CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189272 (2531333)

Formula C₉H₉N₃

MW 159.19

InChIKey CGQOLRWLPQPKLV-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.7801

PSA 41.57

MR 46.7847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.63418

PM7_Total_Energy_ev -1784.3808

PM7_Electronic_Energy_ev -9493.113

PM7_Dipole_Debye 4.51377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 194.67

PM7_COSMO_Volue_cubic_ang 193.42

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.6370901818794206

OPENEYE_Name 3-(5-methyl-1~{H}-pyrazol-3-yl)pyridine

SMILES c1cc(cnc1)c2cc([nH]n2)C

Canonical_SMILES Cc1[nH]nc(c1)c1cccnc1

InChI 1/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)

AuxInfo 1/1/N:9,1,2,4,3,5,8,6,7,10,12,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d3;s8;d4s5;d7;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s12;/rC:-.8675,.4975,0;;2.4818,-1.3746,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.4611,-1.5847,0;3.865,-2.4994,0;0,2.0104,0;3.295,.0286,0;3.9655,-.7194,0;-1.3001,.2469,0;0,-.5,0;2.1092,-1.708,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4076,-2.7014,0;4.3224,-2.2975,0;4.067,-2.9568,0;4.463,-.6688,0;

Duplicates CHEMBL5189272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.sdf

Formula	C₉H₉N₃
MW	159.19
InChIKey	CGQOLRWLPQPKLV-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.7801
PSA	41.57
MR	46.7847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.63418
PM7_Total_Energy_ev	-1784.3808
PM7_Electronic_Energy_ev	-9493.113
PM7_Dipole_Debye	4.51377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	194.67
PM7_COSMO_Volue_cubic_ang	193.42
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.6370901818794206
OPENEYE_Name	3-(5-methyl-1~{H}-pyrazol-3-yl)pyridine
SMILES	c1cc(cnc1)c2cc([nH]n2)C
Canonical_SMILES	Cc1[nH]nc(c1)c1cccnc1
InChI	1/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)
AuxInfo	1/1/N:9,1,2,4,3,5,8,6,7,10,12,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d3;s8;d4s5;d7;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s12;/rC:-.8675,.4975,0;;2.4818,-1.3746,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.4611,-1.5847,0;3.865,-2.4994,0;0,2.0104,0;3.295,.0286,0;3.9655,-.7194,0;-1.3001,.2469,0;0,-.5,0;2.1092,-1.708,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4076,-2.7014,0;4.3224,-2.2975,0;4.067,-2.9568,0;4.463,-.6688,0;
Duplicates	CHEMBL5189272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189272.sdf