CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103344_s0_p7 (3453)

Formula C₁₂H₁₈N₃O

MW 220.29

InChIKey BRQJOEFGGNGXAA-NHWNAZAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 0.65

logP 1.4465

PSA 39.45

MR 65.8777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.22513

PM7_Total_Energy_ev -2563.71925

PM7_Electronic_Energy_ev -17978.40121

PM7_Dipole_Debye 12.37157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.579

PM7_LUMO_Energy_ev -3.704

PM7_COSMO_Area_square_ang 240.82

PM7_COSMO_Volue_cubic_ang 277.07

PM7_Electron_Affinity_ev 3.704

PM7_Ionization_Energy_ev 12.579

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -8.1415

PM7_Electronigativity_ev 8.1415

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 7.468622225352113

OPENEYE_Name (3~{R})-3-(6-methoxypyrazin-2-yl)quinuclidin-1-ium

SMILES c1c(nc(cn1)OC)C2C[NH+]3CCC2CC3

Canonical_SMILES COc1cncc(n1)[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C12H17N3O/c1-16-12-7-13-6-11(14-12)10-8-15-4-2-9(10)3-5-15/h6-7,9-10H,2-5,8H2,1H3/p+1/fC12H18N3O/h15H/q+1

InChI_3D 1S/C12H17N3O/c1-16-12-7-13-6-11(14-12)10-8-15-4-2-9(10)3-5-15/h6-7,9-10H,2-5,8H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:12,5,6,7,8,1,2,9,11,10,3,4,13,14,15,16/E:(2,3)(4,5)/F:m/E:m/rA:34cCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;;s1d2;s3d4;s7s8s9;s4s12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s15;/rC:.4045,-2.377,0;1.728,-3.4985,0;1.0543,-1.6102,0;2.3778,-2.7317,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;4.0099,-2.1519,0;.7446,-3.3174,0;2.0441,-1.7838,0;-.7521,2.1473,0;3.3612,-2.913,0;-.0876,-2.2885,0;1.8961,-3.9694,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.9514,.1217,0;-.7521,-1.1591,0;3.6294,-1.8276,0;4.3904,-2.4762,0;4.3343,-1.7714,0;-.7521,2.6473,0;

Duplicates CHEMBL103344_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.sdf

Formula	C₁₂H₁₈N₃O
MW	220.29
InChIKey	BRQJOEFGGNGXAA-NHWNAZAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	0.65
logP	1.4465
PSA	39.45
MR	65.8777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.22513
PM7_Total_Energy_ev	-2563.71925
PM7_Electronic_Energy_ev	-17978.40121
PM7_Dipole_Debye	12.37157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.579
PM7_LUMO_Energy_ev	-3.704
PM7_COSMO_Area_square_ang	240.82
PM7_COSMO_Volue_cubic_ang	277.07
PM7_Electron_Affinity_ev	3.704
PM7_Ionization_Energy_ev	12.579
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-8.1415
PM7_Electronigativity_ev	8.1415
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	7.468622225352113
OPENEYE_Name	(3~{R})-3-(6-methoxypyrazin-2-yl)quinuclidin-1-ium
SMILES	c1c(nc(cn1)OC)C2C[NH+]3CCC2CC3
Canonical_SMILES	COc1cncc(n1)[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C12H17N3O/c1-16-12-7-13-6-11(14-12)10-8-15-4-2-9(10)3-5-15/h6-7,9-10H,2-5,8H2,1H3/p+1/fC12H18N3O/h15H/q+1
InChI_3D	1S/C12H17N3O/c1-16-12-7-13-6-11(14-12)10-8-15-4-2-9(10)3-5-15/h6-7,9-10H,2-5,8H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:12,5,6,7,8,1,2,9,11,10,3,4,13,14,15,16/E:(2,3)(4,5)/F:m/E:m/rA:34cCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;;s1d2;s3d4;s7s8s9;s4s12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s15;/rC:.4045,-2.377,0;1.728,-3.4985,0;1.0543,-1.6102,0;2.3778,-2.7317,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;4.0099,-2.1519,0;.7446,-3.3174,0;2.0441,-1.7838,0;-.7521,2.1473,0;3.3612,-2.913,0;-.0876,-2.2885,0;1.8961,-3.9694,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.9514,.1217,0;-.7521,-1.1591,0;3.6294,-1.8276,0;4.3904,-2.4762,0;4.3343,-1.7714,0;-.7521,2.6473,0;
Duplicates	CHEMBL103344_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103344_s0_p7.sdf