CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11189_m1_p0 (9062)

Formula C₂H₄NO₂

MW 74.06

InChIKey DHMQDGOQFOQNFH-VTNQNDQINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP -0.27

PSA 63.32

MR 16.2072

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.93198

PM7_Total_Energy_ev -1078.39625

PM7_Electronic_Energy_ev -3290.24714

PM7_Dipole_Debye 3.43216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.471

PM7_LUMO_Energy_ev 7.172

PM7_COSMO_Area_square_ang 102.81

PM7_COSMO_Volue_cubic_ang 87.23

PM7_Electron_Affinity_ev -7.172

PM7_Ionization_Energy_ev 4.471

PM7_Energy_Gap_ev 11.643

PM7_Global_Hardness_ev 5.8215

PM7_Global_Softness_ev 0.171777033410633

PM7_Chemical_Potential_ev 1.3505

PM7_Electronigativity_ev -1.3505

PM7_Back_Donation_Energy_ev -1.455375

PM7_Electrophilicity_ev 0.15664779266512066

OPENEYE_Name 2-aminoacetate

SMILES C(=O)(CN)[O-]

Canonical_SMILES NCC(=O)O

InChI 1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/fC2H4NO2/q-1

InChI_3D 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:9nCCNO-OHHHH/rB:s1;s2;s1;d1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;

Duplicates DB11189_m1_p0;DB11189_m2_p0;DB11200_m1_p0;DB11210_m1_p0;DB11210_m2_p0;DB11509_m2_p0;DB11509_m3_p0;DB13626_m1_p0;DB14493_m2_p0;DB14493_m3_p0;DB14501_m1_p0;DB14501_m2_p0;DB15556_m2_p0;DB15556_m4_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.sdf

Formula	C₂H₄NO₂
MW	74.06
InChIKey	DHMQDGOQFOQNFH-VTNQNDQINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	-0.27
PSA	63.32
MR	16.2072
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.93198
PM7_Total_Energy_ev	-1078.39625
PM7_Electronic_Energy_ev	-3290.24714
PM7_Dipole_Debye	3.43216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.471
PM7_LUMO_Energy_ev	7.172
PM7_COSMO_Area_square_ang	102.81
PM7_COSMO_Volue_cubic_ang	87.23
PM7_Electron_Affinity_ev	-7.172
PM7_Ionization_Energy_ev	4.471
PM7_Energy_Gap_ev	11.643
PM7_Global_Hardness_ev	5.8215
PM7_Global_Softness_ev	0.171777033410633
PM7_Chemical_Potential_ev	1.3505
PM7_Electronigativity_ev	-1.3505
PM7_Back_Donation_Energy_ev	-1.455375
PM7_Electrophilicity_ev	0.15664779266512066
OPENEYE_Name	2-aminoacetate
SMILES	C(=O)(CN)[O-]
Canonical_SMILES	NCC(=O)O
InChI	1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/fC2H4NO2/q-1
InChI_3D	1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:9nCCNO-OHHHH/rB:s1;s2;s1;d1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;
Duplicates	DB11189_m1_p0;DB11189_m2_p0;DB11200_m1_p0;DB11210_m1_p0;DB11210_m2_p0;DB11509_m2_p0;DB11509_m3_p0;DB13626_m1_p0;DB14493_m2_p0;DB14493_m3_p0;DB14501_m1_p0;DB14501_m2_p0;DB15556_m2_p0;DB15556_m4_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11189_m1_p0.sdf