CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194724 (107901)

Formula C₈H₉N₃

MW 147.18

InChIKey CHVFFSTYBJPSAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.2767

PSA 30.71

MR 43.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.38195

PM7_Total_Energy_ev -1661.33718

PM7_Electronic_Energy_ev -8878.05142

PM7_Dipole_Debye 1.65334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 181.03

PM7_COSMO_Volue_cubic_ang 179.27

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.777794585601936

OPENEYE_Name 1,3-dimethylpyrazolo[5,4-b]pyridine

SMILES c1cc2c(nn(c2nc1)C)C

Canonical_SMILES Cc1nn(c2c1cccn2)C

InChI 1/C8H9N3/c1-6-7-4-3-5-9-8(7)11(2)10-6/h3-5H,1-2H3

InChI_3D 1S/C8H9N3/c1-6-7-4-3-5-9-8(7)11(2)10-6/h3-5H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,5,4,6,9,10,11/rA:20nCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;s4;d4;s5;;d3s6;d5;s6s8s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;

Duplicates ChEBI194724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.sdf

Formula	C₈H₉N₃
MW	147.18
InChIKey	CHVFFSTYBJPSAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.2767
PSA	30.71
MR	43.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.38195
PM7_Total_Energy_ev	-1661.33718
PM7_Electronic_Energy_ev	-8878.05142
PM7_Dipole_Debye	1.65334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	181.03
PM7_COSMO_Volue_cubic_ang	179.27
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.777794585601936
OPENEYE_Name	1,3-dimethylpyrazolo[5,4-b]pyridine
SMILES	c1cc2c(nn(c2nc1)C)C
Canonical_SMILES	Cc1nn(c2c1cccn2)C
InChI	1/C8H9N3/c1-6-7-4-3-5-9-8(7)11(2)10-6/h3-5H,1-2H3
InChI_3D	1S/C8H9N3/c1-6-7-4-3-5-9-8(7)11(2)10-6/h3-5H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,5,4,6,9,10,11/rA:20nCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;s4;d4;s5;;d3s6;d5;s6s8s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;
Duplicates	ChEBI194724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194724.sdf