CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01223_m3_p7 (1435)

Formula C₂H₉N₂

MW 61.11

InChIKey PIICEJLVQHRZGT-LUJXRTBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.1127

PSA 53.66

MR 18.4005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.57239

PM7_Total_Energy_ev -732.55817

PM7_Electronic_Energy_ev -2705.13815

PM7_Dipole_Debye 7.64173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.723

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 109.6

PM7_COSMO_Volue_cubic_ang 92.17

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 13.723

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -8.9995

PM7_Electronigativity_ev 8.9995

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 8.57319786704774

OPENEYE_Name 2-aminoethylammonium

SMILES C(C[NH3+])N

Canonical_SMILES NCC[NH3+]

InChI 1/C2H8N2/c3-1-2-4/h1-4H2/p+1/fC2H9N2/h3H/q+1

InChI_3D 1S/C2H8N2/c3-1-2-4/h1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4/E:(1,2)(3,4)/F:2,1,4,3/rA:13nCCNN+HHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1.25,-.433,0;-1.25,.433,0;1.5,-1,0;.5,-1,0;1,-1.5,0;

Duplicates DB01223_m3_p7;DB14189_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.sdf

Formula	C₂H₉N₂
MW	61.11
InChIKey	PIICEJLVQHRZGT-LUJXRTBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.1127
PSA	53.66
MR	18.4005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.57239
PM7_Total_Energy_ev	-732.55817
PM7_Electronic_Energy_ev	-2705.13815
PM7_Dipole_Debye	7.64173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.723
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	109.6
PM7_COSMO_Volue_cubic_ang	92.17
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	13.723
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-8.9995
PM7_Electronigativity_ev	8.9995
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	8.57319786704774
OPENEYE_Name	2-aminoethylammonium
SMILES	C(C[NH3+])N
Canonical_SMILES	NCC[NH3+]
InChI	1/C2H8N2/c3-1-2-4/h1-4H2/p+1/fC2H9N2/h3H/q+1
InChI_3D	1S/C2H8N2/c3-1-2-4/h1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4/E:(1,2)(3,4)/F:2,1,4,3/rA:13nCCNN+HHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1.25,-.433,0;-1.25,.433,0;1.5,-1,0;.5,-1,0;1,-1.5,0;
Duplicates	DB01223_m3_p7;DB14189_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p7.sdf