CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04333_p7 (4644)

Formula C₈H₂₂N₂

MW 146.28

InChIKey PWGJDPKCLMLPJW-KESLFXPONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP -0.1892

PSA 55.28

MR 48.5002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.98968

PM7_Total_Energy_ev -1637.87207

PM7_Electronic_Energy_ev -9419.20659

PM7_Dipole_Debye 0.02762

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -16.773

PM7_LUMO_Energy_ev -5.622

PM7_COSMO_Area_square_ang 232.09

PM7_COSMO_Volue_cubic_ang 225.28

PM7_Electron_Affinity_ev 5.622

PM7_Ionization_Energy_ev 16.773

PM7_Energy_Gap_ev 11.151

PM7_Global_Hardness_ev 5.5755

PM7_Global_Softness_ev 0.1793561115595014

PM7_Chemical_Potential_ev -11.1975

PM7_Electronigativity_ev 11.1975

PM7_Back_Donation_Energy_ev -1.393875

PM7_Electrophilicity_ev 11.24419390637611

OPENEYE_Name 8-azaniumyloctylammonium

SMILES C(CCCC[NH3+])CCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCC[NH3+]

InChI 1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2/fC8H22N2/h9-10H/q+2

InChI_3D 1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-4.5,0,0;5.5,0,0;

Duplicates DB04333_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.sdf

Formula	C₈H₂₂N₂
MW	146.28
InChIKey	PWGJDPKCLMLPJW-KESLFXPONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	-0.1892
PSA	55.28
MR	48.5002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.98968
PM7_Total_Energy_ev	-1637.87207
PM7_Electronic_Energy_ev	-9419.20659
PM7_Dipole_Debye	0.02762
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-16.773
PM7_LUMO_Energy_ev	-5.622
PM7_COSMO_Area_square_ang	232.09
PM7_COSMO_Volue_cubic_ang	225.28
PM7_Electron_Affinity_ev	5.622
PM7_Ionization_Energy_ev	16.773
PM7_Energy_Gap_ev	11.151
PM7_Global_Hardness_ev	5.5755
PM7_Global_Softness_ev	0.1793561115595014
PM7_Chemical_Potential_ev	-11.1975
PM7_Electronigativity_ev	11.1975
PM7_Back_Donation_Energy_ev	-1.393875
PM7_Electrophilicity_ev	11.24419390637611
OPENEYE_Name	8-azaniumyloctylammonium
SMILES	C(CCCC[NH3+])CCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCC[NH3+]
InChI	1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2/fC8H22N2/h9-10H/q+2
InChI_3D	1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-4.5,0,0;5.5,0,0;
Duplicates	DB04333_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p7.sdf