CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28619 (8308)

Formula C₃H₅NO

MW 71.08

InChIKey HRPVXLWXLXDGHG-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.358

PSA 43.09

MR 18.9684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.73068

PM7_Total_Energy_ev -917.27219

PM7_Electronic_Energy_ev -2987.88516

PM7_Dipole_Debye 3.73983

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.375

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 109.74

PM7_COSMO_Volue_cubic_ang 93.29

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 10.375

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 2.6246626669247144

OPENEYE_Name prop-2-enamide

SMILES C=CC(=O)N

Canonical_SMILES NC(=O)C=C

InChI 1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:10nCCCNOHHHHH/rB:d1;s2;s3;d3;s1;s1;s2;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,.433,0;2.75,1.299,0;

Duplicates ChEBI28619;ChEBI179635_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.sdf

Formula	C₃H₅NO
MW	71.08
InChIKey	HRPVXLWXLXDGHG-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.358
PSA	43.09
MR	18.9684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.73068
PM7_Total_Energy_ev	-917.27219
PM7_Electronic_Energy_ev	-2987.88516
PM7_Dipole_Debye	3.73983
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.375
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	109.74
PM7_COSMO_Volue_cubic_ang	93.29
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	10.375
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	2.6246626669247144
OPENEYE_Name	prop-2-enamide
SMILES	C=CC(=O)N
Canonical_SMILES	NC(=O)C=C
InChI	1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:10nCCCNOHHHHH/rB:d1;s2;s3;d3;s1;s1;s2;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,.433,0;2.75,1.299,0;
Duplicates	ChEBI28619;ChEBI179635_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28619.sdf