CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108582_s0_p0 (9198)

Formula C₁₂H₂₀N₂O

MW 208.3

InChIKey CUYKZCBANJGJGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 0.8903

PSA 23.55

MR 65.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.14293

PM7_Total_Energy_ev -2410.70642

PM7_Electronic_Energy_ev -15992.18456

PM7_Dipole_Debye 3.69891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev 1.23

PM7_COSMO_Area_square_ang 260.59

PM7_COSMO_Volue_cubic_ang 287.53

PM7_Electron_Affinity_ev -1.23

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 10.131

PM7_Global_Hardness_ev 5.0655

PM7_Global_Softness_ev 0.19741387819563716

PM7_Chemical_Potential_ev -3.8355

PM7_Electronigativity_ev 3.8355

PM7_Back_Donation_Energy_ev -1.266375

PM7_Electrophilicity_ev 1.4520837281610897

OPENEYE_Name 1-[(2~{R})-2-[3-(dimethylamino)prop-1-ynyl]-1-piperidyl]ethanone

SMILES C(#CCN(C)C)C1CCCCN1C(=O)C

Canonical_SMILES CN(CC#C[C@H]1CCCCN1C(=O)C)C

InChI 1/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3

InChI_3D 1S/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:9,10,11,4,5,2,6,1,12,7,3,8,14,13,15/E:(2,3)/rA:35cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;s2;s3s7s8;s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;5.8839,-.2717,0;6.188,1.4335,0;4.5592,.8443,0;0,2.0104,0;5.5437,.6687,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;6.3541,-.1016,0;5.4137,-.4418,0;6.054,-.7419,0;5.8056,1.7556,0;6.5704,1.1113,0;6.5101,1.8158,0;4.647,1.3365,0;4.4714,.352,0;

Duplicates CHEMBL108582_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.sdf

Formula	C₁₂H₂₀N₂O
MW	208.3
InChIKey	CUYKZCBANJGJGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	0.8903
PSA	23.55
MR	65.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.14293
PM7_Total_Energy_ev	-2410.70642
PM7_Electronic_Energy_ev	-15992.18456
PM7_Dipole_Debye	3.69891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	1.23
PM7_COSMO_Area_square_ang	260.59
PM7_COSMO_Volue_cubic_ang	287.53
PM7_Electron_Affinity_ev	-1.23
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	10.131
PM7_Global_Hardness_ev	5.0655
PM7_Global_Softness_ev	0.19741387819563716
PM7_Chemical_Potential_ev	-3.8355
PM7_Electronigativity_ev	3.8355
PM7_Back_Donation_Energy_ev	-1.266375
PM7_Electrophilicity_ev	1.4520837281610897
OPENEYE_Name	1-[(2~{R})-2-[3-(dimethylamino)prop-1-ynyl]-1-piperidyl]ethanone
SMILES	C(#CCN(C)C)C1CCCCN1C(=O)C
Canonical_SMILES	CN(CC#C[C@H]1CCCCN1C(=O)C)C
InChI	1/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3
InChI_3D	1S/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:9,10,11,4,5,2,6,1,12,7,3,8,14,13,15/E:(2,3)/rA:35cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;s2;s3s7s8;s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;5.8839,-.2717,0;6.188,1.4335,0;4.5592,.8443,0;0,2.0104,0;5.5437,.6687,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;6.3541,-.1016,0;5.4137,-.4418,0;6.054,-.7419,0;5.8056,1.7556,0;6.5704,1.1113,0;6.5101,1.8158,0;4.647,1.3365,0;4.4714,.352,0;
Duplicates	CHEMBL108582_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p0.sdf