CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102246_s0_p7 (2399)

Formula C₁₁H₁₇N₂

MW 177.27

InChIKey WHAIHNKQZOMXJJ-ZTJSIXETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.3905

PSA 17.33

MR 58.8977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.4113

PM7_Total_Energy_ev -1946.48131

PM7_Electronic_Energy_ev -12665.56454

PM7_Dipole_Debye 7.58302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.691

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 218.02

PM7_COSMO_Volue_cubic_ang 239.8

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 13.691

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -8.93

PM7_Electronigativity_ev 8.93

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 8.374805713085486

OPENEYE_Name 3-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]pyridine

SMILES c1cc(cnc1)C2CCCC[NH+]2C

Canonical_SMILES C[N@H+]1CCCC[C@@H]1c1cccnc1

InChI 1/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/p+1/fC11H17N2/h13H/q+1

InChI_3D 1S/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:11,6,7,1,2,8,3,9,4,5,10,12,13/F:m/rA:30cCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s7;s5s8;;d3s4;s9s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0614,1.1123,0;3.7068,.3484,0;2.0761,.941,0;3.3635,-.5963,0;1.7328,-.0038,0;2.7191,-1.716,0;0,2.0104,0;2.3747,-.7772,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8906,1.5822,0;3.494,1.3629,0;4.0272,.7322,0;4.1402,.0991,0;1.5837,1.028,0;2.0768,1.441,0;3.8561,-.6819,0;3.3657,-1.0963,0;1.4101,-.3857,0;2.2497,-1.8882,0;2.8913,-2.1855,0;3.1885,-1.5439,0;1.9414,-1.0266,0;

Duplicates CHEMBL102246_s0_p7;CHEMBL3640783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.sdf

Formula	C₁₁H₁₇N₂
MW	177.27
InChIKey	WHAIHNKQZOMXJJ-ZTJSIXETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.3905
PSA	17.33
MR	58.8977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.4113
PM7_Total_Energy_ev	-1946.48131
PM7_Electronic_Energy_ev	-12665.56454
PM7_Dipole_Debye	7.58302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.691
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	218.02
PM7_COSMO_Volue_cubic_ang	239.8
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	13.691
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-8.93
PM7_Electronigativity_ev	8.93
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	8.374805713085486
OPENEYE_Name	3-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCCC[NH+]2C
Canonical_SMILES	C[N@H+]1CCCC[C@@H]1c1cccnc1
InChI	1/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/p+1/fC11H17N2/h13H/q+1
InChI_3D	1S/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:11,6,7,1,2,8,3,9,4,5,10,12,13/F:m/rA:30cCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s7;s5s8;;d3s4;s9s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0614,1.1123,0;3.7068,.3484,0;2.0761,.941,0;3.3635,-.5963,0;1.7328,-.0038,0;2.7191,-1.716,0;0,2.0104,0;2.3747,-.7772,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8906,1.5822,0;3.494,1.3629,0;4.0272,.7322,0;4.1402,.0991,0;1.5837,1.028,0;2.0768,1.441,0;3.8561,-.6819,0;3.3657,-1.0963,0;1.4101,-.3857,0;2.2497,-1.8882,0;2.8913,-2.1855,0;3.1885,-1.5439,0;1.9414,-1.0266,0;
Duplicates	CHEMBL102246_s0_p7;CHEMBL3640783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p7.sdf