CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103048_s0_p0 (3159)

Formula C₁₁H₂₂N₂

MW 182.31

InChIKey LGMQKWYKBNHSOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.2982

PSA 6.48

MR 64.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.57748

PM7_Total_Energy_ev -2020.48686

PM7_Electronic_Energy_ev -14117.8651

PM7_Dipole_Debye 1.99838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev 2.973

PM7_COSMO_Area_square_ang 233.05

PM7_COSMO_Volue_cubic_ang 257.68

PM7_Electron_Affinity_ev -2.973

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 11.392

PM7_Global_Hardness_ev 5.696

PM7_Global_Softness_ev 0.175561797752809

PM7_Chemical_Potential_ev -2.723

PM7_Electronigativity_ev 2.723

PM7_Back_Donation_Energy_ev -1.424

PM7_Electrophilicity_ev 0.6508715765449439

OPENEYE_Name (1~{S},3~{R})-1-methyl-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]piperidine

SMILES C1CC(CN(C1)C)C2CCCN2C

Canonical_SMILES CN1CCC[C@H](C1)[C@H]1CCCN1C

InChI 1/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3

InChI_3D 1S/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13/rA:35cCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s5s7s10;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;0,3.0104,0;1.3222,-1.3295,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.6443,-1.712,0;1.0002,-.947,0;.9397,-1.6515,0;

Duplicates CHEMBL103048_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.sdf

Formula	C₁₁H₂₂N₂
MW	182.31
InChIKey	LGMQKWYKBNHSOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.2982
PSA	6.48
MR	64.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.57748
PM7_Total_Energy_ev	-2020.48686
PM7_Electronic_Energy_ev	-14117.8651
PM7_Dipole_Debye	1.99838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	2.973
PM7_COSMO_Area_square_ang	233.05
PM7_COSMO_Volue_cubic_ang	257.68
PM7_Electron_Affinity_ev	-2.973
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	11.392
PM7_Global_Hardness_ev	5.696
PM7_Global_Softness_ev	0.175561797752809
PM7_Chemical_Potential_ev	-2.723
PM7_Electronigativity_ev	2.723
PM7_Back_Donation_Energy_ev	-1.424
PM7_Electrophilicity_ev	0.6508715765449439
OPENEYE_Name	(1~{S},3~{R})-1-methyl-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]piperidine
SMILES	C1CC(CN(C1)C)C2CCCN2C
Canonical_SMILES	CN1CCC[C@H](C1)[C@H]1CCCN1C
InChI	1/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3
InChI_3D	1S/C11H22N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13/rA:35cCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s5s7s10;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;0,3.0104,0;1.3222,-1.3295,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.6443,-1.712,0;1.0002,-.947,0;.9397,-1.6515,0;
Duplicates	CHEMBL103048_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103048_s0_p0.sdf