CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105355_s0_p0 (5554)

Formula C₁₁H₁₄ClN₃

MW 223.7

InChIKey GFOLELVXJCDLFN-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 1.6

logP 1.8771

PSA 29.02

MR 63.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.64534

PM7_Total_Energy_ev -2364.49607

PM7_Electronic_Energy_ev -15291.85944

PM7_Dipole_Debye 3.93852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 236.3

PM7_COSMO_Volue_cubic_ang 260.86

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.3817205882352943

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

SMILES c1cc(nnc1C2CN3CCC2CC3)Cl

Canonical_SMILES Clc1ccc(nn1)[C@H]1CN2CC[C@H]1CC2

InChI 1/C11H14ClN3/c12-11-2-1-10(13-14-11)9-7-15-5-3-8(9)4-6-15/h1-2,8-9H,3-7H2

InChI_3D 1S/C11H14ClN3/c12-11-2-1-10(13-14-11)9-7-15-5-3-8(9)4-6-15/h1-2,8-9H,3-7H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,5,6,7,8,9,11,10,3,4,15,12,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;s3s9;s5s6s10;d3;d4s12;s7s8s9;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.0443,-1.7838,0;2.3846,-2.7241,0;1.0543,-1.6102,0;1.7446,-3.4925,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;.4046,-2.3769,0;.7546,-3.3189,0;-.7521,2.1473,0;2.0889,-4.4314,0;2.3658,-1.4009,0;2.8771,-2.8105,0;.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 CHEMBL105355_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.sdf

Formula	C₁₁H₁₄ClN₃
MW	223.7
InChIKey	GFOLELVXJCDLFN-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	1.6
logP	1.8771
PSA	29.02
MR	63.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.64534
PM7_Total_Energy_ev	-2364.49607
PM7_Electronic_Energy_ev	-15291.85944
PM7_Dipole_Debye	3.93852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	236.3
PM7_COSMO_Volue_cubic_ang	260.86
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.3817205882352943
OPENEYE_Name	(3~{R})-3-(6-chloropyridazin-3-yl)quinuclidine
SMILES	c1cc(nnc1C2CN3CCC2CC3)Cl
Canonical_SMILES	Clc1ccc(nn1)[C@H]1CN2CC[C@H]1CC2
InChI	1/C11H14ClN3/c12-11-2-1-10(13-14-11)9-7-15-5-3-8(9)4-6-15/h1-2,8-9H,3-7H2
InChI_3D	1S/C11H14ClN3/c12-11-2-1-10(13-14-11)9-7-15-5-3-8(9)4-6-15/h1-2,8-9H,3-7H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,5,6,7,8,9,11,10,3,4,15,12,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;s3s9;s5s6s10;d3;d4s12;s7s8s9;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.0443,-1.7838,0;2.3846,-2.7241,0;1.0543,-1.6102,0;1.7446,-3.4925,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;.4046,-2.3769,0;.7546,-3.3189,0;-.7521,2.1473,0;2.0889,-4.4314,0;2.3658,-1.4009,0;2.8771,-2.8105,0;.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	CHEMBL105355_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p0.sdf