CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105456_s0_p7 (5662)

Formula C₁₁H₁₆N₃

MW 190.27

InChIKey WOJRJTRJTGLEKS-OFSGVBHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

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 0.32

logP 1.4379

PSA 30.22

MR 59.3857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.939

PM7_Total_Energy_ev -2118.62568

PM7_Electronic_Energy_ev -14097.6698

PM7_Dipole_Debye 12.34744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.178

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 217.2

PM7_COSMO_Volue_cubic_ang 241.75

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 13.178

PM7_Energy_Gap_ev 9.237

PM7_Global_Hardness_ev 4.6185

PM7_Global_Softness_ev 0.21652051531882646

PM7_Chemical_Potential_ev -8.5595

PM7_Electronigativity_ev 8.5595

PM7_Back_Donation_Energy_ev -1.154625

PM7_Electrophilicity_ev 7.931692134892281

OPENEYE_Name (3~{R})-3-pyrimidin-5-ylquinuclidin-1-ium

SMILES c1c(cncn1)C2C[NH+]3CCC2CC3

Canonical_SMILES C1C[N@H+]2CC[C@@H]1[C@@H](C2)c1cncnc1

InChI 1/C11H15N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-6,8-9,11H,1-4,7H2/p+1/fC11H16N3/h14H/q+1

InChI_3D 1S/C11H15N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-6,8-9,11H,1-4,7H2/p+1/t11-/m1/s1

AuxInfo 1/1/N:5,6,7,8,1,2,9,3,11,4,10,12,13,14/E:(1,2)(3,4)(5,6)(12,13)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;;d1s2;;;s5;s6;;s4s9;s5s6s10;s1d3;d2s3;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:2.0435,-1.788,0;.4111,-2.3759,0;1.7366,-3.4955,0;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;2.3895,-2.7315,0;.7474,-3.3177,0;-.7521,2.1473,0;2.3651,-1.4051,0;-.0811,-2.2874,0;1.9047,-3.9664,0;.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 CHEMBL105456_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.sdf

Formula	C₁₁H₁₆N₃
MW	190.27
InChIKey	WOJRJTRJTGLEKS-OFSGVBHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
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	0.32
logP	1.4379
PSA	30.22
MR	59.3857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.939
PM7_Total_Energy_ev	-2118.62568
PM7_Electronic_Energy_ev	-14097.6698
PM7_Dipole_Debye	12.34744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.178
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	217.2
PM7_COSMO_Volue_cubic_ang	241.75
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	13.178
PM7_Energy_Gap_ev	9.237
PM7_Global_Hardness_ev	4.6185
PM7_Global_Softness_ev	0.21652051531882646
PM7_Chemical_Potential_ev	-8.5595
PM7_Electronigativity_ev	8.5595
PM7_Back_Donation_Energy_ev	-1.154625
PM7_Electrophilicity_ev	7.931692134892281
OPENEYE_Name	(3~{R})-3-pyrimidin-5-ylquinuclidin-1-ium
SMILES	c1c(cncn1)C2C[NH+]3CCC2CC3
Canonical_SMILES	C1C[N@H+]2CC[C@@H]1[C@@H](C2)c1cncnc1
InChI	1/C11H15N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-6,8-9,11H,1-4,7H2/p+1/fC11H16N3/h14H/q+1
InChI_3D	1S/C11H15N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-6,8-9,11H,1-4,7H2/p+1/t11-/m1/s1
AuxInfo	1/1/N:5,6,7,8,1,2,9,3,11,4,10,12,13,14/E:(1,2)(3,4)(5,6)(12,13)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;;d1s2;;;s5;s6;;s4s9;s5s6s10;s1d3;d2s3;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:2.0435,-1.788,0;.4111,-2.3759,0;1.7366,-3.4955,0;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;2.3895,-2.7315,0;.7474,-3.3177,0;-.7521,2.1473,0;2.3651,-1.4051,0;-.0811,-2.2874,0;1.9047,-3.9664,0;.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	CHEMBL105456_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105456_s0_p7.sdf