CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105355_s0_p7 (5555)

Formula C₁₁H₁₅ClN₃

MW 224.71

InChIKey GFOLELVXJCDLFN-DPQHBELINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.0913

PSA 30.22

MR 64.3957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.39844

PM7_Total_Energy_ev -2371.61698

PM7_Electronic_Energy_ev -15728.04486

PM7_Dipole_Debye 12.93449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.214

PM7_LUMO_Energy_ev -4.072

PM7_COSMO_Area_square_ang 236.23

PM7_COSMO_Volue_cubic_ang 264.59

PM7_Electron_Affinity_ev 4.072

PM7_Ionization_Energy_ev 13.214

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -8.643

PM7_Electronigativity_ev 8.643

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 8.171237037847298

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

SMILES c1cc(nnc1C2C[NH+]3CCC2CC3)Cl

Canonical_SMILES Clc1ccc(nn1)[C@H]1C[N@@H+]2CC[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/p+1/fC11H15ClN3/h15H/q+1

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/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,5,6,7,8,9,11,10,3,4,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHH/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;s14;/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;-.7521,2.6473,0;

Duplicates CHEMBL105355_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.sdf

Formula	C₁₁H₁₅ClN₃
MW	224.71
InChIKey	GFOLELVXJCDLFN-DPQHBELINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.0913
PSA	30.22
MR	64.3957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.39844
PM7_Total_Energy_ev	-2371.61698
PM7_Electronic_Energy_ev	-15728.04486
PM7_Dipole_Debye	12.93449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.214
PM7_LUMO_Energy_ev	-4.072
PM7_COSMO_Area_square_ang	236.23
PM7_COSMO_Volue_cubic_ang	264.59
PM7_Electron_Affinity_ev	4.072
PM7_Ionization_Energy_ev	13.214
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-8.643
PM7_Electronigativity_ev	8.643
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	8.171237037847298
OPENEYE_Name	(3~{R})-3-(6-chloropyridazin-3-yl)quinuclidin-1-ium
SMILES	c1cc(nnc1C2C[NH+]3CCC2CC3)Cl
Canonical_SMILES	Clc1ccc(nn1)[C@H]1C[N@@H+]2CC[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/p+1/fC11H15ClN3/h15H/q+1
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/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,5,6,7,8,9,11,10,3,4,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHH/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;s14;/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;-.7521,2.6473,0;
Duplicates	CHEMBL105355_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105355_s0_p7.sdf