CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2670_p0 (749)

Formula C₁₂H₂₀N₂O

MW 208.3

InChIKey APKLQIQRPUDADG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.9214

PSA 32.34

MR 68.8237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.10553

PM7_Total_Energy_ev -2412.14532

PM7_Electronic_Energy_ev -16202.86775

PM7_Dipole_Debye 4.05084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.441

PM7_COSMO_Area_square_ang 249.56

PM7_COSMO_Volue_cubic_ang 270.05

PM7_Electron_Affinity_ev -0.441

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.03

PM7_Electronigativity_ev 4.03

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 1.8162491612614629

OPENEYE_Name 1-[5-[(2~{R})-2-piperidyl]-3,4-dihydro-2~{H}-pyridin-1-yl]ethanone

SMILES C1=C(CCCN1C(=O)C)C2CCCCN2

Canonical_SMILES CC(=O)N1CCCC(=C1)[C@H]1CCCCN1

InChI 1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3

InChI_3D 1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:12,6,7,5,4,8,10,9,1,3,2,11,13,14,15/rA:35cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s5;s7;s2s8;s3;s10s11;s1s3s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-.866,3.5104,0;-2.7251,.565,0;0,2.0104,0;.866,3.5104,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.4057,.9498,0;

Duplicates ChEBI2670_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.sdf

Formula	C₁₂H₂₀N₂O
MW	208.3
InChIKey	APKLQIQRPUDADG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.9214
PSA	32.34
MR	68.8237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.10553
PM7_Total_Energy_ev	-2412.14532
PM7_Electronic_Energy_ev	-16202.86775
PM7_Dipole_Debye	4.05084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.441
PM7_COSMO_Area_square_ang	249.56
PM7_COSMO_Volue_cubic_ang	270.05
PM7_Electron_Affinity_ev	-0.441
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.03
PM7_Electronigativity_ev	4.03
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	1.8162491612614629
OPENEYE_Name	1-[5-[(2~{R})-2-piperidyl]-3,4-dihydro-2~{H}-pyridin-1-yl]ethanone
SMILES	C1=C(CCCN1C(=O)C)C2CCCCN2
Canonical_SMILES	CC(=O)N1CCCC(=C1)[C@H]1CCCCN1
InChI	1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3
InChI_3D	1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:12,6,7,5,4,8,10,9,1,3,2,11,13,14,15/rA:35cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s5;s7;s2s8;s3;s10s11;s1s3s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-.866,3.5104,0;-2.7251,.565,0;0,2.0104,0;.866,3.5104,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.4057,.9498,0;
Duplicates	ChEBI2670_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p0.sdf