CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101532_s0_p0 (1622)

Formula C₁₃H₁₅N₃O

MW 229.28

InChIKey ICHNDTRJGUAYGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

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 0.56

logP 0.8456

PSA 38.25

MR 67.884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.40231

PM7_Total_Energy_ev -2650.01685

PM7_Electronic_Energy_ev -17795.37871

PM7_Dipole_Debye 0.95992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 258.38

PM7_COSMO_Volue_cubic_ang 287.41

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.983328320155838

OPENEYE_Name (1~{R},3~{S},4~{R})-3-(6-prop-2-ynoxypyrazin-2-yl)-1-azabicyclo[2.2.1]heptane

SMILES C#CCOc1cncc(n1)C2CN3CCC2C3

Canonical_SMILES C#CCOc1cncc(n1)[C@@H]1CN2C[C@@H]1CC2

InChI 1/C13H15N3O/c1-2-5-17-13-7-14-6-12(15-13)11-9-16-4-3-10(11)8-16/h1,6-7,10-11H,3-5,8-9H2

InChI_3D 1S/C13H15N3O/c1-2-5-17-13-7-14-6-12(15-13)11-9-16-4-3-10(11)8-16/h1,6-7,10-11H,3-5,8-9H2/t10-,11+/m0/s1

AuxInfo 1/0/N:1,2,7,8,13,3,4,10,9,12,11,5,6,14,15,16,17/rA:32cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s7;;;s5s9;s7s10s11;s2;s3d4;s5d6;s8s9s10;s6s13;s1;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-3.236,-3.647,0;-3.8758,-2.8785,0;-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-4.5157,-2.11,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-5.1556,-1.3415,0;-2.9161,-4.0313,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-4.9,-2.43,0;-4.1315,-1.7901,0;

Duplicates CHEMBL101532_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.sdf

Formula	C₁₃H₁₅N₃O
MW	229.28
InChIKey	ICHNDTRJGUAYGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
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	0.56
logP	0.8456
PSA	38.25
MR	67.884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.40231
PM7_Total_Energy_ev	-2650.01685
PM7_Electronic_Energy_ev	-17795.37871
PM7_Dipole_Debye	0.95992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	258.38
PM7_COSMO_Volue_cubic_ang	287.41
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.983328320155838
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-(6-prop-2-ynoxypyrazin-2-yl)-1-azabicyclo[2.2.1]heptane
SMILES	C#CCOc1cncc(n1)C2CN3CCC2C3
Canonical_SMILES	C#CCOc1cncc(n1)[C@@H]1CN2C[C@@H]1CC2
InChI	1/C13H15N3O/c1-2-5-17-13-7-14-6-12(15-13)11-9-16-4-3-10(11)8-16/h1,6-7,10-11H,3-5,8-9H2
InChI_3D	1S/C13H15N3O/c1-2-5-17-13-7-14-6-12(15-13)11-9-16-4-3-10(11)8-16/h1,6-7,10-11H,3-5,8-9H2/t10-,11+/m0/s1
AuxInfo	1/0/N:1,2,7,8,13,3,4,10,9,12,11,5,6,14,15,16,17/rA:32cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s7;;;s5s9;s7s10s11;s2;s3d4;s5d6;s8s9s10;s6s13;s1;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-3.236,-3.647,0;-3.8758,-2.8785,0;-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-4.5157,-2.11,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-5.1556,-1.3415,0;-2.9161,-4.0313,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-4.9,-2.43,0;-4.1315,-1.7901,0;
Duplicates	CHEMBL101532_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p0.sdf