CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49329 (14227)

Formula C₁₀H₂₀N₂

MW 168.28

InChIKey QFDISQIDKZUABE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

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 2.65

logP 1.749

PSA 6.48

MR 59.578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.24336

PM7_Total_Energy_ev -1870.21421

PM7_Electronic_Energy_ev -12355.66772

PM7_Dipole_Debye 0.78448

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.877

PM7_LUMO_Energy_ev 2.074

PM7_COSMO_Area_square_ang 216.91

PM7_COSMO_Volue_cubic_ang 231.25

PM7_Electron_Affinity_ev -2.074

PM7_Ionization_Energy_ev 7.877

PM7_Energy_Gap_ev 9.951

PM7_Global_Hardness_ev 4.9755

PM7_Global_Softness_ev 0.20098482564566375

PM7_Chemical_Potential_ev -2.9015

PM7_Electronigativity_ev 2.9015

PM7_Back_Donation_Energy_ev -1.243875

PM7_Electrophilicity_ev 0.8460157019395036

OPENEYE_Name 1-(1-piperidyl)piperidine

SMILES C1CCN(CC1)N2CCCCC2

Canonical_SMILES C1CCN(CC1)N1CCCCC1

InChI 1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2

InChI_3D 1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:32nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,5.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,4.5233,0;-.8675,4.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5181,0;-.8675,3.5181,0;0,2.0104,0;0,3.0104,0;.321,-.3833,0;-.321,-.3833,0;-.321,5.4041,0;.321,5.4041,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0376,4.9935,0;1.36,4.437,0;-1.36,4.437,0;-1.0376,4.9935,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3597,3.6059,0;1.0404,3.0489,0;-1.0404,3.0489,0;-1.3597,3.6059,0;

Duplicates ChEBI49329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.sdf

Formula	C₁₀H₂₀N₂
MW	168.28
InChIKey	QFDISQIDKZUABE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
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	2.65
logP	1.749
PSA	6.48
MR	59.578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.24336
PM7_Total_Energy_ev	-1870.21421
PM7_Electronic_Energy_ev	-12355.66772
PM7_Dipole_Debye	0.78448
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.877
PM7_LUMO_Energy_ev	2.074
PM7_COSMO_Area_square_ang	216.91
PM7_COSMO_Volue_cubic_ang	231.25
PM7_Electron_Affinity_ev	-2.074
PM7_Ionization_Energy_ev	7.877
PM7_Energy_Gap_ev	9.951
PM7_Global_Hardness_ev	4.9755
PM7_Global_Softness_ev	0.20098482564566375
PM7_Chemical_Potential_ev	-2.9015
PM7_Electronigativity_ev	2.9015
PM7_Back_Donation_Energy_ev	-1.243875
PM7_Electrophilicity_ev	0.8460157019395036
OPENEYE_Name	1-(1-piperidyl)piperidine
SMILES	C1CCN(CC1)N2CCCCC2
Canonical_SMILES	C1CCN(CC1)N1CCCCC1
InChI	1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2
InChI_3D	1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:32nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,5.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,4.5233,0;-.8675,4.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5181,0;-.8675,3.5181,0;0,2.0104,0;0,3.0104,0;.321,-.3833,0;-.321,-.3833,0;-.321,5.4041,0;.321,5.4041,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0376,4.9935,0;1.36,4.437,0;-1.36,4.437,0;-1.0376,4.9935,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3597,3.6059,0;1.0404,3.0489,0;-1.0404,3.0489,0;-1.3597,3.6059,0;
Duplicates	ChEBI49329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49329.sdf