CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32862_p0 (10416)

Formula C₅H₈NO₂

MW 114.12

InChIKey ONIBWKKTOPOVIA-CYAZJCNDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 0.1518

PSA 49.33

MR 32.5235

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.15824

PM7_Total_Energy_ev -1500.78802

PM7_Electronic_Energy_ev -6521.51919

PM7_Dipole_Debye 7.75518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.368

PM7_LUMO_Energy_ev 7.029

PM7_COSMO_Area_square_ang 141.94

PM7_COSMO_Volue_cubic_ang 136.31

PM7_Electron_Affinity_ev -7.029

PM7_Ionization_Energy_ev 4.368

PM7_Energy_Gap_ev 11.397

PM7_Global_Hardness_ev 5.6985

PM7_Global_Softness_ev 0.17548477669562165

PM7_Chemical_Potential_ev 1.3305

PM7_Electronigativity_ev -1.3305

PM7_Back_Donation_Energy_ev -1.424625

PM7_Electrophilicity_ev 0.15532423006054225

OPENEYE_Name (2~{S})-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1)[O-]

Canonical_SMILES OC(=O)[C@@H]1CCCN1

InChI 1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2/q-1

InChI_3D 1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:16cCCCCCNO-OHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI32862_p0;ChEBI32867_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.sdf

Formula	C₅H₈NO₂
MW	114.12
InChIKey	ONIBWKKTOPOVIA-CYAZJCNDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	0.1518
PSA	49.33
MR	32.5235
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.15824
PM7_Total_Energy_ev	-1500.78802
PM7_Electronic_Energy_ev	-6521.51919
PM7_Dipole_Debye	7.75518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.368
PM7_LUMO_Energy_ev	7.029
PM7_COSMO_Area_square_ang	141.94
PM7_COSMO_Volue_cubic_ang	136.31
PM7_Electron_Affinity_ev	-7.029
PM7_Ionization_Energy_ev	4.368
PM7_Energy_Gap_ev	11.397
PM7_Global_Hardness_ev	5.6985
PM7_Global_Softness_ev	0.17548477669562165
PM7_Chemical_Potential_ev	1.3305
PM7_Electronigativity_ev	-1.3305
PM7_Back_Donation_Energy_ev	-1.424625
PM7_Electrophilicity_ev	0.15532423006054225
OPENEYE_Name	(2~{S})-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCCN1
InChI	1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2/q-1
InChI_3D	1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:16cCCCCCNO-OHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI32862_p0;ChEBI32867_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32862_p0.sdf