CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16889_p0 (5984)

Formula C₅H₉NO₃

MW 131.13

InChIKey BJBUEDPLEOHJGE-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP -0.8774

PSA 69.56

MR 33.6853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.87214

PM7_Total_Energy_ev -1807.95978

PM7_Electronic_Energy_ev -8271.72394

PM7_Dipole_Debye 3.40026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 155.09

PM7_COSMO_Volue_cubic_ang 153.42

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 10.243

PM7_Global_Hardness_ev 5.1215

PM7_Global_Softness_ev 0.19525529629991215

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.280375

PM7_Electrophilicity_ev 2.234837474372742

OPENEYE_Name (2~{S},3~{S})-3-hydroxypyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(CCN1)O)O

Canonical_SMILES O[C@H]1CCN[C@@H]1C(=O)O

InChI 1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:2,3,5,4,1,6,9,8,7/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s2;s1;s2s4;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s8;s9;/rC:1.8142,1.8173,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.5,2.0426,0;1.5656,3.1166,0;2.8664,-.8424,0;

Duplicates ChEBI16889_p0;ChEBI55479_p0;ChEBI70756_p0;ChEBI88157_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	BJBUEDPLEOHJGE-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	-0.8774
PSA	69.56
MR	33.6853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.87214
PM7_Total_Energy_ev	-1807.95978
PM7_Electronic_Energy_ev	-8271.72394
PM7_Dipole_Debye	3.40026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	155.09
PM7_COSMO_Volue_cubic_ang	153.42
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	10.243
PM7_Global_Hardness_ev	5.1215
PM7_Global_Softness_ev	0.19525529629991215
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.280375
PM7_Electrophilicity_ev	2.234837474372742
OPENEYE_Name	(2~{S},3~{S})-3-hydroxypyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(CCN1)O)O
Canonical_SMILES	O[C@H]1CCN[C@@H]1C(=O)O
InChI	1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:2,3,5,4,1,6,9,8,7/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s2;s1;s2s4;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s8;s9;/rC:1.8142,1.8173,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.5,2.0426,0;1.5656,3.1166,0;2.8664,-.8424,0;
Duplicates	ChEBI16889_p0;ChEBI55479_p0;ChEBI70756_p0;ChEBI88157_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p0.sdf