CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31318_m2_p7 (9301)

Formula C₂H₅NO₂

MW 75.07

InChIKey DHMQDGOQFOQNFH-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP -1.6871

PSA 64.94

MR 17.4649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.24498

PM7_Total_Energy_ev -1089.13293

PM7_Electronic_Energy_ev -3481.54439

PM7_Dipole_Debye 11.25106

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 104.34

PM7_COSMO_Volue_cubic_ang 87.1

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 9.887

PM7_Global_Hardness_ev 4.9435

PM7_Global_Softness_ev 0.20228582987761706

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.235875

PM7_Electrophilicity_ev 2.11097322241327

OPENEYE_Name 2-azaniumylacetate

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

Canonical_SMILES OC(=O)C[NH3+]

InChI 1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H

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

AuxInfo 1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:10nCCN+O-OHHHHH/rB:s1;s2;s1;d1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI31318_m2_p7;ChEBI32508_p7;ChEBI132194_p7;ChEBI177931_m2_p7;ChEBI191950_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	DHMQDGOQFOQNFH-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	-1.6871
PSA	64.94
MR	17.4649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.24498
PM7_Total_Energy_ev	-1089.13293
PM7_Electronic_Energy_ev	-3481.54439
PM7_Dipole_Debye	11.25106
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	104.34
PM7_COSMO_Volue_cubic_ang	87.1
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	9.887
PM7_Global_Hardness_ev	4.9435
PM7_Global_Softness_ev	0.20228582987761706
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.235875
PM7_Electrophilicity_ev	2.11097322241327
OPENEYE_Name	2-azaniumylacetate
SMILES	C(=O)(C[NH3+])[O-]
Canonical_SMILES	OC(=O)C[NH3+]
InChI	1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H
InChI_3D	1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1
AuxInfo	1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:10nCCN+O-OHHHHH/rB:s1;s2;s1;d1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI31318_m2_p7;ChEBI32508_p7;ChEBI132194_p7;ChEBI177931_m2_p7;ChEBI191950_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31318_m2_p7.sdf