CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102588_s0_p0 (2734)

Formula C₁₁H₁₄ClN₃

MW 223.7

InChIKey SVYQJDWKZFJOEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

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 1.41

logP 1.8771

PSA 29.02

MR 63.433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.6587

PM7_Total_Energy_ev -2365.04783

PM7_Electronic_Energy_ev -15411.53316

PM7_Dipole_Debye 1.58058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 235.41

PM7_COSMO_Volue_cubic_ang 261.52

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.158884150827713

OPENEYE_Name (3~{R})-3-(6-chloropyrazin-2-yl)quinuclidine

SMILES c1c(nc(cn1)Cl)C2CN3CCC2CC3

Canonical_SMILES Clc1cncc(n1)[C@H]1CN2CC[C@H]1CC2

InChI 1/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2

InChI_3D 1S/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2/t9-/m0/s1

AuxInfo 1/0/N:5,6,7,8,1,2,9,11,10,3,4,15,12,13,14/E:(1,2)(3,4)/rA:29cCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;s1d2;s3d4;s7s8s9;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.0443,-1.7838,0;1.7446,-3.4925,0;1.0543,-1.6102,0;.7546,-3.3189,0;;-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;.1148,-4.0875,0;2.3658,-1.4009,0;1.9168,-3.962,0;.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 CHEMBL102588_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.sdf

Formula	C₁₁H₁₄ClN₃
MW	223.7
InChIKey	SVYQJDWKZFJOEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
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	1.41
logP	1.8771
PSA	29.02
MR	63.433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.6587
PM7_Total_Energy_ev	-2365.04783
PM7_Electronic_Energy_ev	-15411.53316
PM7_Dipole_Debye	1.58058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	235.41
PM7_COSMO_Volue_cubic_ang	261.52
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.158884150827713
OPENEYE_Name	(3~{R})-3-(6-chloropyrazin-2-yl)quinuclidine
SMILES	c1c(nc(cn1)Cl)C2CN3CCC2CC3
Canonical_SMILES	Clc1cncc(n1)[C@H]1CN2CC[C@H]1CC2
InChI	1/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2
InChI_3D	1S/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2/t9-/m0/s1
AuxInfo	1/0/N:5,6,7,8,1,2,9,11,10,3,4,15,12,13,14/E:(1,2)(3,4)/rA:29cCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;s1d2;s3d4;s7s8s9;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.0443,-1.7838,0;1.7446,-3.4925,0;1.0543,-1.6102,0;.7546,-3.3189,0;;-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;.1148,-4.0875,0;2.3658,-1.4009,0;1.9168,-3.962,0;.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	CHEMBL102588_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102588_s0_p0.sdf