CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105218_p0 (5411)

Formula C₁₃H₂₇N

MW 197.36

InChIKey OQJRUUUFRQCENE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 3.7707

PSA 3.24

MR 69.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.89926

PM7_Total_Energy_ev -2148.49844

PM7_Electronic_Energy_ev -14570.06178

PM7_Dipole_Debye 1.4798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 2.978

PM7_COSMO_Area_square_ang 286.1

PM7_COSMO_Volue_cubic_ang 295.44

PM7_Electron_Affinity_ev -2.978

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 11.511

PM7_Global_Hardness_ev 5.7555

PM7_Global_Softness_ev 0.17374685083832855

PM7_Chemical_Potential_ev -2.7775

PM7_Electronigativity_ev 2.7775

PM7_Back_Donation_Energy_ev -1.438875

PM7_Electrophilicity_ev 0.6701855833550517

OPENEYE_Name 1-octylpiperidine

SMILES C1CCN(CC1)CCCCCCCC

Canonical_SMILES CCCCCCCCN1CCCCC1

InChI 1/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3

InChI_3D 1S/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3

AuxInfo 1/0/N:6,7,8,9,10,11,1,12,2,3,13,4,5,14/E:(9,10)(12,13)/rA:41nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s7;s8;s9;s10;s11;s12;s4s5s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.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;1.3597,1.4149,0;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;-5,4.5104,0;-5,3.5104,0;-4,4.5104,0;-4,3.5104,0;-3,4.5104,0;-3,3.5104,0;-2,4.5104,0;-2,3.5104,0;-1,4.5104,0;-1,3.5104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL105218_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.sdf

Formula	C₁₃H₂₇N
MW	197.36
InChIKey	OQJRUUUFRQCENE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	3.7707
PSA	3.24
MR	69.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.89926
PM7_Total_Energy_ev	-2148.49844
PM7_Electronic_Energy_ev	-14570.06178
PM7_Dipole_Debye	1.4798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	2.978
PM7_COSMO_Area_square_ang	286.1
PM7_COSMO_Volue_cubic_ang	295.44
PM7_Electron_Affinity_ev	-2.978
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	11.511
PM7_Global_Hardness_ev	5.7555
PM7_Global_Softness_ev	0.17374685083832855
PM7_Chemical_Potential_ev	-2.7775
PM7_Electronigativity_ev	2.7775
PM7_Back_Donation_Energy_ev	-1.438875
PM7_Electrophilicity_ev	0.6701855833550517
OPENEYE_Name	1-octylpiperidine
SMILES	C1CCN(CC1)CCCCCCCC
Canonical_SMILES	CCCCCCCCN1CCCCC1
InChI	1/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3
InChI_3D	1S/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3
AuxInfo	1/0/N:6,7,8,9,10,11,1,12,2,3,13,4,5,14/E:(9,10)(12,13)/rA:41nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s7;s8;s9;s10;s11;s12;s4s5s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.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;1.3597,1.4149,0;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;-5,4.5104,0;-5,3.5104,0;-4,4.5104,0;-4,3.5104,0;-3,4.5104,0;-3,3.5104,0;-2,4.5104,0;-2,3.5104,0;-1,4.5104,0;-1,3.5104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL105218_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p0.sdf