CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03854_p7 (4146)

Formula C₅H₁₆N₂

MW 104.19

InChIKey VHRGRCVQAFMJIZ-DZNOEFFKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 7

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 0.15

logP -1.3595

PSA 55.28

MR 34.0792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 338.20704

PM7_Total_Energy_ev -1187.19918

PM7_Electronic_Energy_ev -5894.801

PM7_Dipole_Debye 2.41043

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -18.929

PM7_LUMO_Energy_ev -6.511

PM7_COSMO_Area_square_ang 172.38

PM7_COSMO_Volue_cubic_ang 160.32

PM7_Electron_Affinity_ev 6.511

PM7_Ionization_Energy_ev 18.929

PM7_Energy_Gap_ev 12.418

PM7_Global_Hardness_ev 6.209

PM7_Global_Softness_ev 0.16105653084232566

PM7_Chemical_Potential_ev -12.72

PM7_Electronigativity_ev 12.72

PM7_Back_Donation_Energy_ev -1.55225

PM7_Electrophilicity_ev 13.029344499919471

OPENEYE_Name 5-azaniumylpentylammonium

SMILES C(CC[NH3+])CC[NH3+]

Canonical_SMILES [NH3+]CCCCC[NH3+]

InChI 1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2/fC5H16N2/h6-7H/q+2

InChI_3D 1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:23nCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3.5,0,0;-2.5,1,0;-1.5,1,0;3,-.5,0;-2,1.5,0;

Duplicates DB03854_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.sdf

Formula	C₅H₁₆N₂
MW	104.19
InChIKey	VHRGRCVQAFMJIZ-DZNOEFFKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	7
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	0.15
logP	-1.3595
PSA	55.28
MR	34.0792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	338.20704
PM7_Total_Energy_ev	-1187.19918
PM7_Electronic_Energy_ev	-5894.801
PM7_Dipole_Debye	2.41043
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-18.929
PM7_LUMO_Energy_ev	-6.511
PM7_COSMO_Area_square_ang	172.38
PM7_COSMO_Volue_cubic_ang	160.32
PM7_Electron_Affinity_ev	6.511
PM7_Ionization_Energy_ev	18.929
PM7_Energy_Gap_ev	12.418
PM7_Global_Hardness_ev	6.209
PM7_Global_Softness_ev	0.16105653084232566
PM7_Chemical_Potential_ev	-12.72
PM7_Electronigativity_ev	12.72
PM7_Back_Donation_Energy_ev	-1.55225
PM7_Electrophilicity_ev	13.029344499919471
OPENEYE_Name	5-azaniumylpentylammonium
SMILES	C(CC[NH3+])CC[NH3+]
Canonical_SMILES	[NH3+]CCCCC[NH3+]
InChI	1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2/fC5H16N2/h6-7H/q+2
InChI_3D	1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:23nCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3.5,0,0;-2.5,1,0;-1.5,1,0;3,-.5,0;-2,1.5,0;
Duplicates	DB03854_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p7.sdf