CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02108_p0 (2365)

Formula C₂H₆N₂

MW 58.08

InChIKey AXQVKDQRBAXYBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.3947

PSA 49.87

MR 18.0261

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.35005

PM7_Total_Energy_ev -698.13888

PM7_Electronic_Energy_ev -2256.60475

PM7_Dipole_Debye 0.97146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev 0.473

PM7_COSMO_Area_square_ang 101.62

PM7_COSMO_Volue_cubic_ang 84.13

PM7_Electron_Affinity_ev -0.473

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 10.451

PM7_Global_Hardness_ev 5.2255

PM7_Global_Softness_ev 0.1913692469620132

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.306375

PM7_Electrophilicity_ev 2.161157425126782

OPENEYE_Name 2-iminoethanamine

SMILES C(=N)CN

Canonical_SMILES NCC=N

InChI 1/C2H6N2/c3-1-2-4/h1,3H,2,4H2

InChI_3D 1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+

AuxInfo 1/0/N:1,2,3,4/rA:10nCCNNHHHHHH/rB:s1;w1;s2;s1;s2;s2;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1.5,-1.7321,0;-.75,-2.1651,0;

Duplicates DB02108_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.sdf

Formula	C₂H₆N₂
MW	58.08
InChIKey	AXQVKDQRBAXYBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.3947
PSA	49.87
MR	18.0261
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.35005
PM7_Total_Energy_ev	-698.13888
PM7_Electronic_Energy_ev	-2256.60475
PM7_Dipole_Debye	0.97146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	0.473
PM7_COSMO_Area_square_ang	101.62
PM7_COSMO_Volue_cubic_ang	84.13
PM7_Electron_Affinity_ev	-0.473
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	10.451
PM7_Global_Hardness_ev	5.2255
PM7_Global_Softness_ev	0.1913692469620132
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.306375
PM7_Electrophilicity_ev	2.161157425126782
OPENEYE_Name	2-iminoethanamine
SMILES	C(=N)CN
Canonical_SMILES	NCC=N
InChI	1/C2H6N2/c3-1-2-4/h1,3H,2,4H2
InChI_3D	1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+
AuxInfo	1/0/N:1,2,3,4/rA:10nCCNNHHHHHH/rB:s1;w1;s2;s1;s2;s2;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1.5,-1.7321,0;-.75,-2.1651,0;
Duplicates	DB02108_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p0.sdf