CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01223_m3_p0 (1434)

Formula C₂H₈N₂

MW 60.1

InChIKey PIICEJLVQHRZGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.3044

PSA 52.04

MR 17.1428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.95985

PM7_Total_Energy_ev -725.84992

PM7_Electronic_Energy_ev -2548.05165

PM7_Dipole_Debye 0.02084

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev 3.13

PM7_COSMO_Area_square_ang 106.65

PM7_COSMO_Volue_cubic_ang 89.33

PM7_Electron_Affinity_ev -3.13

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 12.723

PM7_Global_Hardness_ev 6.3615

PM7_Global_Softness_ev 0.15719562996148706

PM7_Chemical_Potential_ev -3.2315

PM7_Electronigativity_ev 3.2315

PM7_Back_Donation_Energy_ev -1.590375

PM7_Electrophilicity_ev 0.8207649335848464

OPENEYE_Name ethane-1,2-diamine

SMILES C(CN)N

Canonical_SMILES NCCN

InChI 1/C2H8N2/c3-1-2-4/h1-4H2

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

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:12nCCNNHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0;2.25,-.433,0;

Duplicates DB01223_m3_p0;DB14189_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.sdf

Formula	C₂H₈N₂
MW	60.1
InChIKey	PIICEJLVQHRZGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.3044
PSA	52.04
MR	17.1428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.95985
PM7_Total_Energy_ev	-725.84992
PM7_Electronic_Energy_ev	-2548.05165
PM7_Dipole_Debye	0.02084
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	3.13
PM7_COSMO_Area_square_ang	106.65
PM7_COSMO_Volue_cubic_ang	89.33
PM7_Electron_Affinity_ev	-3.13
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	12.723
PM7_Global_Hardness_ev	6.3615
PM7_Global_Softness_ev	0.15719562996148706
PM7_Chemical_Potential_ev	-3.2315
PM7_Electronigativity_ev	3.2315
PM7_Back_Donation_Energy_ev	-1.590375
PM7_Electrophilicity_ev	0.8207649335848464
OPENEYE_Name	ethane-1,2-diamine
SMILES	C(CN)N
Canonical_SMILES	NCCN
InChI	1/C2H8N2/c3-1-2-4/h1-4H2
InChI_3D	1S/C2H8N2/c3-1-2-4/h1-4H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:12nCCNNHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0;2.25,-.433,0;
Duplicates	DB01223_m3_p0;DB14189_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01223_m3_p0.sdf