CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101532_s0_p7 (1623)

Formula C₁₃H₁₆N₃O

MW 230.29

InChIKey ICHNDTRJGUAYGN-JYEWCQDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

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 0.56

logP 1.0598

PSA 39.45

MR 68.8467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.44545

PM7_Total_Energy_ev -2657.17398

PM7_Electronic_Energy_ev -18181.38173

PM7_Dipole_Debye 13.76454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.652

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 260.18

PM7_COSMO_Volue_cubic_ang 290.51

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 12.652

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -8.257

PM7_Electronigativity_ev 8.257

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 7.756319567690557

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

SMILES C#CCOc1cncc(n1)C2C[NH+]3CCC2C3

Canonical_SMILES C#CCOc1cncc(n1)[C@@H]1C[N@H+]2C[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/p+1/fC13H16N3O/h16H/q+1

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/p+1/t10-,11+/m0/s1

AuxInfo 1/1/N:1,2,7,8,13,3,4,10,9,12,11,5,6,14,15,16,17/F:m/rA:33cCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/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;s16;/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;-.8602,-1.0038,0;

Duplicates CHEMBL101532_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.sdf

Formula	C₁₃H₁₆N₃O
MW	230.29
InChIKey	ICHNDTRJGUAYGN-JYEWCQDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
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	0.56
logP	1.0598
PSA	39.45
MR	68.8467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.44545
PM7_Total_Energy_ev	-2657.17398
PM7_Electronic_Energy_ev	-18181.38173
PM7_Dipole_Debye	13.76454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.652
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	260.18
PM7_COSMO_Volue_cubic_ang	290.51
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	12.652
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-8.257
PM7_Electronigativity_ev	8.257
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	7.756319567690557
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-(6-prop-2-ynoxypyrazin-2-yl)-1-azoniabicyclo[2.2.1]heptane
SMILES	C#CCOc1cncc(n1)C2C[NH+]3CCC2C3
Canonical_SMILES	C#CCOc1cncc(n1)[C@@H]1C[N@H+]2C[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/p+1/fC13H16N3O/h16H/q+1
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/p+1/t10-,11+/m0/s1
AuxInfo	1/1/N:1,2,7,8,13,3,4,10,9,12,11,5,6,14,15,16,17/F:m/rA:33cCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/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;s16;/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;-.8602,-1.0038,0;
Duplicates	CHEMBL101532_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101532_s0_p7.sdf