CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16889_p7 (5985)

Formula C₅H₉NO₃

MW 131.13

InChIKey BJBUEDPLEOHJGE-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.29

logP -0.6632

PSA 74.14

MR 34.648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.34882

PM7_Total_Energy_ev -1807.16564

PM7_Electronic_Energy_ev -8364.2059

PM7_Dipole_Debye 9.69388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 152.71

PM7_COSMO_Volue_cubic_ang 151.12

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.184781211498973

OPENEYE_Name (2~{S},3~{S})-3-hydroxypyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1C(CC[NH2+]1)O)[O-]

Canonical_SMILES O[C@H]1CC[NH2+][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/h6H

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

AuxInfo 1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:;s2;s1;s2s4;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s9;s6;/rC:2.1899,2.4664,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.1654,1.9134,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI16889_p7;ChEBI55479_p7;ChEBI57938;ChEBI60041;ChEBI70756_p7;ChEBI87840;ChEBI88157_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	BJBUEDPLEOHJGE-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.29
logP	-0.6632
PSA	74.14
MR	34.648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.34882
PM7_Total_Energy_ev	-1807.16564
PM7_Electronic_Energy_ev	-8364.2059
PM7_Dipole_Debye	9.69388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	152.71
PM7_COSMO_Volue_cubic_ang	151.12
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.184781211498973
OPENEYE_Name	(2~{S},3~{S})-3-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC[NH2+]1)O)[O-]
Canonical_SMILES	O[C@H]1CC[NH2+][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/h6H
InChI_3D	1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/p+1/t3-,4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:;s2;s1;s2s4;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s9;s6;/rC:2.1899,2.4664,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.1654,1.9134,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI16889_p7;ChEBI55479_p7;ChEBI57938;ChEBI60041;ChEBI70756_p7;ChEBI87840;ChEBI88157_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16889_p7.sdf