CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13049_m1_p7 (10809)

Formula C₆H₁₆N₂

MW 116.21

InChIKey ZBLACDIKXKCJGF-ZNRSNWNHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 -0.21

logP -1.5036

PSA 55.28

MR 36.7722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 369.30954

PM7_Total_Energy_ev -1308.92396

PM7_Electronic_Energy_ev -7092.4595

PM7_Dipole_Debye 4.3815

PM7_Point_Group C2

PM7_HOMO_Energy_ev -18.895

PM7_LUMO_Energy_ev -6.992

PM7_COSMO_Area_square_ang 173.85

PM7_COSMO_Volue_cubic_ang 172.65

PM7_Electron_Affinity_ev 6.992

PM7_Ionization_Energy_ev 18.895

PM7_Energy_Gap_ev 11.903

PM7_Global_Hardness_ev 5.9515

PM7_Global_Softness_ev 0.1680248676804167

PM7_Chemical_Potential_ev -12.9435

PM7_Electronigativity_ev 12.9435

PM7_Back_Donation_Energy_ev -1.487875

PM7_Electrophilicity_ev 14.074955242375871

OPENEYE_Name [(1~{R},2~{R})-2-(azaniumylmethyl)cyclobutyl]methylammonium

SMILES C1CC(C1C[NH3+])C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@H]1C[NH3+]

InChI 1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/p+2/fC6H16N2/h7-8H/q+2

InChI_3D 1S/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/p+2/t5-,6-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:24cCCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;0,1,0;1,0,0;1,1,0;2.75,0,0;1,2.75,0;2.75,-1,0;1,3.75,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1,-.5,0;1.5,1,0;2.75,.5,0;3.25,0,0;.5,2.75,0;1.5,2.75,0;3.25,-1,0;2.25,-1,0;1.5,3.75,0;.5,3.75,0;2.75,-1.5,0;1,4.25,0;

Duplicates DB13049_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.sdf

Formula	C₆H₁₆N₂
MW	116.21
InChIKey	ZBLACDIKXKCJGF-ZNRSNWNHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	-0.21
logP	-1.5036
PSA	55.28
MR	36.7722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	369.30954
PM7_Total_Energy_ev	-1308.92396
PM7_Electronic_Energy_ev	-7092.4595
PM7_Dipole_Debye	4.3815
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-18.895
PM7_LUMO_Energy_ev	-6.992
PM7_COSMO_Area_square_ang	173.85
PM7_COSMO_Volue_cubic_ang	172.65
PM7_Electron_Affinity_ev	6.992
PM7_Ionization_Energy_ev	18.895
PM7_Energy_Gap_ev	11.903
PM7_Global_Hardness_ev	5.9515
PM7_Global_Softness_ev	0.1680248676804167
PM7_Chemical_Potential_ev	-12.9435
PM7_Electronigativity_ev	12.9435
PM7_Back_Donation_Energy_ev	-1.487875
PM7_Electrophilicity_ev	14.074955242375871
OPENEYE_Name	[(1~{R},2~{R})-2-(azaniumylmethyl)cyclobutyl]methylammonium
SMILES	C1CC(C1C[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@H]1C[NH3+]
InChI	1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/p+2/fC6H16N2/h7-8H/q+2
InChI_3D	1S/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/p+2/t5-,6-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:24cCCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;0,1,0;1,0,0;1,1,0;2.75,0,0;1,2.75,0;2.75,-1,0;1,3.75,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1,-.5,0;1.5,1,0;2.75,.5,0;3.25,0,0;.5,2.75,0;1.5,2.75,0;3.25,-1,0;2.25,-1,0;1.5,3.75,0;.5,3.75,0;2.75,-1.5,0;1,4.25,0;
Duplicates	DB13049_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p7.sdf