CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03636_p0 (3915)

Formula C₂H₆N₂O

MW 74.08

InChIKey BEBCJVAWIBVWNZ-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -0.169

PSA 69.11

MR 17.3428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.85418

PM7_Total_Energy_ev -994.82047

PM7_Electronic_Energy_ev -3373.7141

PM7_Dipole_Debye 3.86078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 109.06

PM7_COSMO_Volue_cubic_ang 93.62

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 10.997

PM7_Global_Hardness_ev 5.4985

PM7_Global_Softness_ev 0.18186778212239701

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.374625

PM7_Electrophilicity_ev 1.905383854687642

OPENEYE_Name 2-aminoacetamide

SMILES C(=O)(CN)N

Canonical_SMILES NCC(=O)N

InChI 1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2

InChI_3D 1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)

AuxInfo 1/1/N:2,1,4,3,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;s1;s2;d1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-.75,-2.1651,0;

Duplicates DB03636_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.sdf

Formula	C₂H₆N₂O
MW	74.08
InChIKey	BEBCJVAWIBVWNZ-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-0.169
PSA	69.11
MR	17.3428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.85418
PM7_Total_Energy_ev	-994.82047
PM7_Electronic_Energy_ev	-3373.7141
PM7_Dipole_Debye	3.86078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	109.06
PM7_COSMO_Volue_cubic_ang	93.62
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	10.997
PM7_Global_Hardness_ev	5.4985
PM7_Global_Softness_ev	0.18186778212239701
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.374625
PM7_Electrophilicity_ev	1.905383854687642
OPENEYE_Name	2-aminoacetamide
SMILES	C(=O)(CN)N
Canonical_SMILES	NCC(=O)N
InChI	1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2
InChI_3D	1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)
AuxInfo	1/1/N:2,1,4,3,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;s1;s2;d1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;-.75,-2.1651,0;
Duplicates	DB03636_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p0.sdf