CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102246_s0_p0 (2398)

Formula C₁₁H₁₆N₂

MW 176.26

InChIKey WHAIHNKQZOMXJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.1763

PSA 16.13

MR 57.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.58695

PM7_Total_Energy_ev -1939.18077

PM7_Electronic_Energy_ev -12350.9759

PM7_Dipole_Debye 2.58041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 216.78

PM7_COSMO_Volue_cubic_ang 235.98

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.2612152188860875

OPENEYE_Name 3-[(1~{S},2~{R})-1-methyl-2-piperidyl]pyridine

SMILES c1cc(cnc1)C2CCCCN2C

Canonical_SMILES CN1CCCC[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

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/t11-/m1/s1

AuxInfo 1/0/N:11,6,7,1,2,8,3,9,4,5,10,12,13/rA:29cCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7103,.7364,0;4.3558,-.0275,0;2.7251,.5651,0;4.0124,-.9723,0;2.3818,-.3797,0;2.6822,-2.093,0;0,2.0104,0;3.0237,-1.1531,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5395,1.2063,0;4.143,.987,0;4.6762,.3563,0;4.7891,-.2769,0;2.2327,.6521,0;2.7258,1.0651,0;4.5051,-1.0579,0;4.0147,-1.4723,0;2.0591,-.7616,0;3.1521,-2.2638,0;2.5114,-2.563,0;2.2122,-1.9223,0;

Duplicates CHEMBL102246_s0_p0;CHEMBL3640783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.sdf

Formula	C₁₁H₁₆N₂
MW	176.26
InChIKey	WHAIHNKQZOMXJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.1763
PSA	16.13
MR	57.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.58695
PM7_Total_Energy_ev	-1939.18077
PM7_Electronic_Energy_ev	-12350.9759
PM7_Dipole_Debye	2.58041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	216.78
PM7_COSMO_Volue_cubic_ang	235.98
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.2612152188860875
OPENEYE_Name	3-[(1~{S},2~{R})-1-methyl-2-piperidyl]pyridine
SMILES	c1cc(cnc1)C2CCCCN2C
Canonical_SMILES	CN1CCCC[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
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/t11-/m1/s1
AuxInfo	1/0/N:11,6,7,1,2,8,3,9,4,5,10,12,13/rA:29cCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7103,.7364,0;4.3558,-.0275,0;2.7251,.5651,0;4.0124,-.9723,0;2.3818,-.3797,0;2.6822,-2.093,0;0,2.0104,0;3.0237,-1.1531,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5395,1.2063,0;4.143,.987,0;4.6762,.3563,0;4.7891,-.2769,0;2.2327,.6521,0;2.7258,1.0651,0;4.5051,-1.0579,0;4.0147,-1.4723,0;2.0591,-.7616,0;3.1521,-2.2638,0;2.5114,-2.563,0;2.2122,-1.9223,0;
Duplicates	CHEMBL102246_s0_p0;CHEMBL3640783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102246_s0_p0.sdf