CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27292 (7561)

Formula C₃H₅NO₂

MW 87.08

InChIKey LVLANIHJQRZTPY-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.9255

PSA 52.32

MR 20.4424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.71565

PM7_Total_Energy_ev -1212.50897

PM7_Electronic_Energy_ev -4154.00303

PM7_Dipole_Debye 2.58524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 122.42

PM7_COSMO_Volue_cubic_ang 105.01

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 2.120852002039114

OPENEYE_Name vinyl carbamate

SMILES C=COC(=O)N

Canonical_SMILES NC(=O)OC=C

InChI 1/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:d1;;s3;d3;s2s3;s1;s1;s2;s4;s4;/rC:;1,0,0;2.5,.866,0;3,1.7321,0;3,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;3.5,1.7321,0;

Duplicates ChEBI27292

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	LVLANIHJQRZTPY-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.9255
PSA	52.32
MR	20.4424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.71565
PM7_Total_Energy_ev	-1212.50897
PM7_Electronic_Energy_ev	-4154.00303
PM7_Dipole_Debye	2.58524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	122.42
PM7_COSMO_Volue_cubic_ang	105.01
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	2.120852002039114
OPENEYE_Name	vinyl carbamate
SMILES	C=COC(=O)N
Canonical_SMILES	NC(=O)OC=C
InChI	1/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:d1;;s3;d3;s2s3;s1;s1;s2;s4;s4;/rC:;1,0,0;2.5,.866,0;3,1.7321,0;3,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;3.5,1.7321,0;
Duplicates	ChEBI27292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27292.sdf