CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30321 (8873)

Formula C₂H₅NO₂

MW 75.07

InChIKey TZGPACAKMCUCKX-ZZOWFUDINA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -0.8357

PSA 63.32

MR 15.7972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.77813

PM7_Total_Energy_ev -1090.36251

PM7_Electronic_Energy_ev -3462.06118

PM7_Dipole_Debye 4.39431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 104.92

PM7_COSMO_Volue_cubic_ang 88.37

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 11.526

PM7_Global_Hardness_ev 5.763

PM7_Global_Softness_ev 0.17352073572791948

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.44075

PM7_Electrophilicity_ev 2.112981520041645

OPENEYE_Name 2-hydroxyacetamide

SMILES C(=O)(CO)N

Canonical_SMILES NC(=O)CO

InChI 1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/f/h3H2

InChI_3D 1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)

AuxInfo 1/1/N:2,1,3,5,4/F:m/rA:10nCCNOOHHHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-.75,-2.1651,0;

Duplicates ChEBI30321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	TZGPACAKMCUCKX-ZZOWFUDINA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-0.8357
PSA	63.32
MR	15.7972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.77813
PM7_Total_Energy_ev	-1090.36251
PM7_Electronic_Energy_ev	-3462.06118
PM7_Dipole_Debye	4.39431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	104.92
PM7_COSMO_Volue_cubic_ang	88.37
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	11.526
PM7_Global_Hardness_ev	5.763
PM7_Global_Softness_ev	0.17352073572791948
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.44075
PM7_Electrophilicity_ev	2.112981520041645
OPENEYE_Name	2-hydroxyacetamide
SMILES	C(=O)(CO)N
Canonical_SMILES	NC(=O)CO
InChI	1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/f/h3H2
InChI_3D	1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)
AuxInfo	1/1/N:2,1,3,5,4/F:m/rA:10nCCNOOHHHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-.75,-2.1651,0;
Duplicates	ChEBI30321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30321.sdf