CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102560_s0_p0 (2703)

Formula C₁₁H₁₅N₃

MW 189.26

InChIKey JNCZFHRKMBPTOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

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 0.42

logP 1.2237

PSA 29.02

MR 58.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.5874

PM7_Total_Energy_ev -2111.65034

PM7_Electronic_Energy_ev -13838.73083

PM7_Dipole_Debye 1.45722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 215.64

PM7_COSMO_Volue_cubic_ang 238.14

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.7601602594762644

OPENEYE_Name (3~{S})-3-pyrazin-2-ylquinuclidine

SMILES c1cnc(cn1)C2CN3CCC2CC3

Canonical_SMILES C1CN2CC[C@@H]1[C@@H](C2)c1nccnc1

InChI 1/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2

InChI_3D 1S/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/t10-/m1/s1

AuxInfo 1/0/N:5,6,1,2,7,8,3,9,11,10,4,12,13,14/E:(1,2)(5,6)/rA:29cCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s4s9;s5s6s10;s1d3;s2d4;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:1.7446,-3.4925,0;.7546,-3.3189,0;2.0443,-1.7838,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.3846,-2.7241,0;.4046,-2.3769,0;-.7521,2.1473,0;1.9168,-3.962,0;.4347,-3.7032,0;2.3658,-1.4009,0;.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;

Duplicates CHEMBL102560_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.sdf

Formula	C₁₁H₁₅N₃
MW	189.26
InChIKey	JNCZFHRKMBPTOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
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	0.42
logP	1.2237
PSA	29.02
MR	58.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.5874
PM7_Total_Energy_ev	-2111.65034
PM7_Electronic_Energy_ev	-13838.73083
PM7_Dipole_Debye	1.45722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	215.64
PM7_COSMO_Volue_cubic_ang	238.14
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.7601602594762644
OPENEYE_Name	(3~{S})-3-pyrazin-2-ylquinuclidine
SMILES	c1cnc(cn1)C2CN3CCC2CC3
Canonical_SMILES	C1CN2CC[C@@H]1[C@@H](C2)c1nccnc1
InChI	1/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2
InChI_3D	1S/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/t10-/m1/s1
AuxInfo	1/0/N:5,6,1,2,7,8,3,9,11,10,4,12,13,14/E:(1,2)(5,6)/rA:29cCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s4s9;s5s6s10;s1d3;s2d4;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:1.7446,-3.4925,0;.7546,-3.3189,0;2.0443,-1.7838,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.3846,-2.7241,0;.4046,-2.3769,0;-.7521,2.1473,0;1.9168,-3.962,0;.4347,-3.7032,0;2.3658,-1.4009,0;.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;
Duplicates	CHEMBL102560_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p0.sdf