CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17289_s0_p0 (6287)

Formula C₄H₇NO₂

MW 101.1

InChIKey QJPWUUJVYOJNMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.0391

PSA 52.32

MR 23.2204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.57966

PM7_Total_Energy_ev -1362.47348

PM7_Electronic_Energy_ev -5508.20571

PM7_Dipole_Debye 3.15094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 128.16

PM7_COSMO_Volue_cubic_ang 119.01

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 10.645

PM7_Global_Hardness_ev 5.3225

PM7_Global_Softness_ev 0.18788163457022075

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.330625

PM7_Electrophilicity_ev 2.1594391968060123

OPENEYE_Name (3~{S})-3-aminotetrahydrofuran-2-one

SMILES C1(=O)C(CCO1)N

Canonical_SMILES O=C1OCC[C@@H]1N

InChI 1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2

InChI_3D 1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7/rA:14cCCCCNOOHHHHHHH/rB:;s2;s1s2;s4;d1;s1s3;s2;s2;s3;s3;s4;s5;s5;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.1353,-.6815,0;-2.3139,.166,0;

Duplicates ChEBI17289_s0_p0;ChEBI30655_p0;ChEBI30657_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	QJPWUUJVYOJNMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.0391
PSA	52.32
MR	23.2204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.57966
PM7_Total_Energy_ev	-1362.47348
PM7_Electronic_Energy_ev	-5508.20571
PM7_Dipole_Debye	3.15094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	128.16
PM7_COSMO_Volue_cubic_ang	119.01
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	10.645
PM7_Global_Hardness_ev	5.3225
PM7_Global_Softness_ev	0.18788163457022075
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.330625
PM7_Electrophilicity_ev	2.1594391968060123
OPENEYE_Name	(3~{S})-3-aminotetrahydrofuran-2-one
SMILES	C1(=O)C(CCO1)N
Canonical_SMILES	O=C1OCC[C@@H]1N
InChI	1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
InChI_3D	1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7/rA:14cCCCCNOOHHHHHHH/rB:;s2;s1s2;s4;d1;s1s3;s2;s2;s3;s3;s4;s5;s5;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.1353,-.6815,0;-2.3139,.166,0;
Duplicates	ChEBI17289_s0_p0;ChEBI30655_p0;ChEBI30657_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17289_s0_p0.sdf