CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01917_p7 (2152)

Formula C₄H₁₄N₂

MW 90.17

InChIKey KIDHWZJUCRJVML-GXBYGYGHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 6

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 -0.34

logP -1.7496

PSA 55.28

MR 29.2722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.26778

PM7_Total_Energy_ev -1036.80172

PM7_Electronic_Energy_ev -4818.56269

PM7_Dipole_Debye 0.00424

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -19.977

PM7_LUMO_Energy_ev -7.056

PM7_COSMO_Area_square_ang 152.07

PM7_COSMO_Volue_cubic_ang 138.41

PM7_Electron_Affinity_ev 7.056

PM7_Ionization_Energy_ev 19.977

PM7_Energy_Gap_ev 12.921

PM7_Global_Hardness_ev 6.4605

PM7_Global_Softness_ev 0.15478678120888476

PM7_Chemical_Potential_ev -13.5165

PM7_Electronigativity_ev 13.5165

PM7_Back_Donation_Energy_ev -1.615125

PM7_Electrophilicity_ev 14.139445263524495

OPENEYE_Name 4-azaniumylbutylammonium

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

Canonical_SMILES [NH3+]CCCC[NH3+]

InChI 1/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2/fC4H14N2/h5-6H/q+2

InChI_3D 1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:20nCCCCN+N+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;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;3.5,0,0;-2.5,0,0;3,-.5,0;

Duplicates DB01917_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.sdf

Formula	C₄H₁₄N₂
MW	90.17
InChIKey	KIDHWZJUCRJVML-GXBYGYGHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	6
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	-0.34
logP	-1.7496
PSA	55.28
MR	29.2722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.26778
PM7_Total_Energy_ev	-1036.80172
PM7_Electronic_Energy_ev	-4818.56269
PM7_Dipole_Debye	0.00424
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-19.977
PM7_LUMO_Energy_ev	-7.056
PM7_COSMO_Area_square_ang	152.07
PM7_COSMO_Volue_cubic_ang	138.41
PM7_Electron_Affinity_ev	7.056
PM7_Ionization_Energy_ev	19.977
PM7_Energy_Gap_ev	12.921
PM7_Global_Hardness_ev	6.4605
PM7_Global_Softness_ev	0.15478678120888476
PM7_Chemical_Potential_ev	-13.5165
PM7_Electronigativity_ev	13.5165
PM7_Back_Donation_Energy_ev	-1.615125
PM7_Electrophilicity_ev	14.139445263524495
OPENEYE_Name	4-azaniumylbutylammonium
SMILES	C(CC[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH3+]
InChI	1/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2/fC4H14N2/h5-6H/q+2
InChI_3D	1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:20nCCCCN+N+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;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;3.5,0,0;-2.5,0,0;3,-.5,0;
Duplicates	DB01917_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p7.sdf