CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03636_p7 (3916)

Formula C₂H₇N₂O

MW 75.09

InChIKey BEBCJVAWIBVWNZ-ABJBXHCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -1.5861

PSA 70.73

MR 18.6005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.52997

PM7_Total_Energy_ev -1001.4083

PM7_Electronic_Energy_ev -3543.971

PM7_Dipole_Debye 7.3311

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.817

PM7_LUMO_Energy_ev -4.506

PM7_COSMO_Area_square_ang 111.61

PM7_COSMO_Volue_cubic_ang 95.76

PM7_Electron_Affinity_ev 4.506

PM7_Ionization_Energy_ev 14.817

PM7_Energy_Gap_ev 10.311

PM7_Global_Hardness_ev 5.1555

PM7_Global_Softness_ev 0.1939676074095626

PM7_Chemical_Potential_ev -9.6615

PM7_Electronigativity_ev 9.6615

PM7_Back_Donation_Energy_ev -1.288875

PM7_Electrophilicity_ev 9.052912641838812

OPENEYE_Name (2-amino-2-oxo-ethyl)ammonium

SMILES C(=O)(C[NH3+])N

Canonical_SMILES NC(=O)C[NH3+]

InChI 1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1/fC2H7N2O/h3H,4H2/q+1

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

AuxInfo 1/1/N:2,1,4,3,5/F:m/rA:12nCCNN+OHHHHHHH/rB:s1;s1;s2;d1;s2;s2;s3;s3;s4;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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates DB03636_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.sdf

Formula	C₂H₇N₂O
MW	75.09
InChIKey	BEBCJVAWIBVWNZ-ABJBXHCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-1.5861
PSA	70.73
MR	18.6005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.52997
PM7_Total_Energy_ev	-1001.4083
PM7_Electronic_Energy_ev	-3543.971
PM7_Dipole_Debye	7.3311
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.817
PM7_LUMO_Energy_ev	-4.506
PM7_COSMO_Area_square_ang	111.61
PM7_COSMO_Volue_cubic_ang	95.76
PM7_Electron_Affinity_ev	4.506
PM7_Ionization_Energy_ev	14.817
PM7_Energy_Gap_ev	10.311
PM7_Global_Hardness_ev	5.1555
PM7_Global_Softness_ev	0.1939676074095626
PM7_Chemical_Potential_ev	-9.6615
PM7_Electronigativity_ev	9.6615
PM7_Back_Donation_Energy_ev	-1.288875
PM7_Electrophilicity_ev	9.052912641838812
OPENEYE_Name	(2-amino-2-oxo-ethyl)ammonium
SMILES	C(=O)(C[NH3+])N
Canonical_SMILES	NC(=O)C[NH3+]
InChI	1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1/fC2H7N2O/h3H,4H2/q+1
InChI_3D	1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1
AuxInfo	1/1/N:2,1,4,3,5/F:m/rA:12nCCNN+OHHHHHHH/rB:s1;s1;s2;d1;s2;s2;s3;s3;s4;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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	DB03636_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03636_p7.sdf