CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102897_s0_p0 (3004)

Formula C₁₃H₁₉N₃

MW 217.31

InChIKey HZLFTADBJNHGTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.8405

PSA 29.02

MR 68.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.2713

PM7_Total_Energy_ev -2411.94746

PM7_Electronic_Energy_ev -17148.76248

PM7_Dipole_Debye 2.51192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 251.57

PM7_COSMO_Volue_cubic_ang 282.73

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.518524597808347

OPENEYE_Name (3~{R})-3-(5,6-dimethylpyrazin-2-yl)quinuclidine

SMILES c1c(nc(c(n1)C)C)C2CN3CCC2CC3

Canonical_SMILES Cc1nc(cnc1C)[C@H]1CN2CC[C@H]1CC2

InChI 1/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3

InChI_3D 1S/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:12,13,5,6,7,8,1,9,3,4,11,10,2,14,15,16/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s2s9;s5s6s10;s3;s4;s1d3;s2d4;s7s8s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:1.7891,-1.0785,0;.7991,-.905,0;1.4895,-2.7873,0;.4995,-2.6137,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8337,-3.7262,0;-.1403,-3.3822,0;2.1294,-2.0188,0;.1494,-1.6717,0;-.7521,2.1473,0;2.1107,-.6957,0;.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;1.3643,-3.8983,0;2.3032,-3.554,0;2.0058,-4.1956,0;.2439,-3.7021,0;-.5246,-3.0623,0;-.4603,-3.7665,0;

Duplicates CHEMBL102897_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.sdf

Formula	C₁₃H₁₉N₃
MW	217.31
InChIKey	HZLFTADBJNHGTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.8405
PSA	29.02
MR	68.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.2713
PM7_Total_Energy_ev	-2411.94746
PM7_Electronic_Energy_ev	-17148.76248
PM7_Dipole_Debye	2.51192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	251.57
PM7_COSMO_Volue_cubic_ang	282.73
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.518524597808347
OPENEYE_Name	(3~{R})-3-(5,6-dimethylpyrazin-2-yl)quinuclidine
SMILES	c1c(nc(c(n1)C)C)C2CN3CCC2CC3
Canonical_SMILES	Cc1nc(cnc1C)[C@H]1CN2CC[C@H]1CC2
InChI	1/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3
InChI_3D	1S/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:12,13,5,6,7,8,1,9,3,4,11,10,2,14,15,16/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s2s9;s5s6s10;s3;s4;s1d3;s2d4;s7s8s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:1.7891,-1.0785,0;.7991,-.905,0;1.4895,-2.7873,0;.4995,-2.6137,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8337,-3.7262,0;-.1403,-3.3822,0;2.1294,-2.0188,0;.1494,-1.6717,0;-.7521,2.1473,0;2.1107,-.6957,0;.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;1.3643,-3.8983,0;2.3032,-3.554,0;2.0058,-4.1956,0;.2439,-3.7021,0;-.5246,-3.0623,0;-.4603,-3.7665,0;
Duplicates	CHEMBL102897_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p0.sdf