CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16313_p0 (5547)

Formula C₅H₉NO₂

MW 115.13

InChIKey ONIBWKKTOPOVIA-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP 0.1518

PSA 49.33

MR 32.5235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.36621

PM7_Total_Energy_ev -1512.54883

PM7_Electronic_Energy_ev -6674.26803

PM7_Dipole_Debye 3.30186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 147.04

PM7_COSMO_Volue_cubic_ang 140.06

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.27

PM7_Global_Hardness_ev 5.135

PM7_Global_Softness_ev 0.19474196689386564

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.28375

PM7_Electrophilicity_ev 1.8348861733203505

OPENEYE_Name (2~{R})-pyrrolidine-2-carboxylic acid

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)/f/h7H

InChI_3D 1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:2,3,4,5,1,6,8,7/rA:17cCCCCCNOOHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;.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;1.5656,3.1166,0;

Duplicates ChEBI16313_p0;ChEBI172951_p0;ChEBI192088_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	ONIBWKKTOPOVIA-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	0.1518
PSA	49.33
MR	32.5235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.36621
PM7_Total_Energy_ev	-1512.54883
PM7_Electronic_Energy_ev	-6674.26803
PM7_Dipole_Debye	3.30186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	147.04
PM7_COSMO_Volue_cubic_ang	140.06
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.27
PM7_Global_Hardness_ev	5.135
PM7_Global_Softness_ev	0.19474196689386564
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.28375
PM7_Electrophilicity_ev	1.8348861733203505
OPENEYE_Name	(2~{R})-pyrrolidine-2-carboxylic acid
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)/f/h7H
InChI_3D	1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:2,3,4,5,1,6,8,7/rA:17cCCCCCNOOHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;.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;1.5656,3.1166,0;
Duplicates	ChEBI16313_p0;ChEBI172951_p0;ChEBI192088_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16313_p0.sdf