CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105218_p7 (5412)

Formula C₁₃H₂₈N

MW 198.37

InChIKey OQJRUUUFRQCENE-SXDYGPMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 3.9849

PSA 4.44

MR 70.2647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.56356

PM7_Total_Energy_ev -2155.98891

PM7_Electronic_Energy_ev -14897.76677

PM7_Dipole_Debye 12.38147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.094

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 288.09

PM7_COSMO_Volue_cubic_ang 300.73

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 13.094

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -8.4035

PM7_Electronigativity_ev 8.4035

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 7.527855479160004

OPENEYE_Name 1-octylpiperidin-1-ium

SMILES C1CC[NH+](CC1)CCCCCCCC

Canonical_SMILES CCCCCCCC[NH+]1CCCCC1

InChI 1/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3/p+1/fC13H28N/h14H/q+1

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

AuxInfo 1/1/N:6,7,8,9,10,11,1,12,2,3,13,4,5,14/E:(9,10)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6376,8.7022,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-6.02,8.3801,0;-5.2552,9.0244,0;-5.9597,9.0846,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL105218_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.sdf

Formula	C₁₃H₂₈N
MW	198.37
InChIKey	OQJRUUUFRQCENE-SXDYGPMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	3.9849
PSA	4.44
MR	70.2647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.56356
PM7_Total_Energy_ev	-2155.98891
PM7_Electronic_Energy_ev	-14897.76677
PM7_Dipole_Debye	12.38147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.094
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	288.09
PM7_COSMO_Volue_cubic_ang	300.73
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	13.094
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-8.4035
PM7_Electronigativity_ev	8.4035
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	7.527855479160004
OPENEYE_Name	1-octylpiperidin-1-ium
SMILES	C1CC[NH+](CC1)CCCCCCCC
Canonical_SMILES	CCCCCCCC[NH+]1CCCCC1
InChI	1/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3/p+1/fC13H28N/h14H/q+1
InChI_3D	1S/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3/p+1
AuxInfo	1/1/N:6,7,8,9,10,11,1,12,2,3,13,4,5,14/E:(9,10)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6376,8.7022,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-6.02,8.3801,0;-5.2552,9.0244,0;-5.9597,9.0846,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL105218_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105218_p7.sdf