CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16231_p0 (5481)

Formula C₅H₉NO₃

MW 131.13

InChIKey PMMYEEVYMWASQN-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 -4.34

logP -0.8774

PSA 69.56

MR 33.6853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.21181

PM7_Total_Energy_ev -1807.77762

PM7_Electronic_Energy_ev -8140.75336

PM7_Dipole_Debye 3.96181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 0.641

PM7_COSMO_Area_square_ang 157

PM7_COSMO_Volue_cubic_ang 152.35

PM7_Electron_Affinity_ev -0.641

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 1.949774554009018

OPENEYE_Name (2~{R},4~{R})-4-hydroxypyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1)O)O

Canonical_SMILES O[C@H]1CN[C@H](C1)C(=O)O

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

InChI_3D 1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/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:;;s1s2;s2s3;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s8;s9;/rC:-.8077,1.8171,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.309,2.6838,0;-1.8077,1.8157,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.9488,-.4972,0;.5,2.0426,0;-2.0583,2.2483,0;2.8664,-.8424,0;

Duplicates ChEBI16231_p0;ChEBI18095_p0;ChEBI18240_s0_p0;ChEBI20392_s0_p0;ChEBI27992_p0;ChEBI28397_p0;ChEBI144637_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	PMMYEEVYMWASQN-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	-4.34
logP	-0.8774
PSA	69.56
MR	33.6853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.21181
PM7_Total_Energy_ev	-1807.77762
PM7_Electronic_Energy_ev	-8140.75336
PM7_Dipole_Debye	3.96181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	0.641
PM7_COSMO_Area_square_ang	157
PM7_COSMO_Volue_cubic_ang	152.35
PM7_Electron_Affinity_ev	-0.641
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	1.949774554009018
OPENEYE_Name	(2~{R},4~{R})-4-hydroxypyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1)O)O
Canonical_SMILES	O[C@H]1CN[C@H](C1)C(=O)O
InChI	1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/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:;;s1s2;s2s3;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s8;s9;/rC:-.8077,1.8171,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.309,2.6838,0;-1.8077,1.8157,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.9488,-.4972,0;.5,2.0426,0;-2.0583,2.2483,0;2.8664,-.8424,0;
Duplicates	ChEBI16231_p0;ChEBI18095_p0;ChEBI18240_s0_p0;ChEBI20392_s0_p0;ChEBI27992_p0;ChEBI28397_p0;ChEBI144637_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p0.sdf