CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27041_p0 (7551)

Formula C₅H₉NO₄

MW 147.13

InChIKey HWNGLKPRXKKTPK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.79

logP -1.9066

PSA 89.79

MR 34.8471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.82204

PM7_Total_Energy_ev -2103.22223

PM7_Electronic_Energy_ev -10004.58462

PM7_Dipole_Debye 1.33496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 161.02

PM7_COSMO_Volue_cubic_ang 163.48

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 10.637

PM7_Global_Hardness_ev 5.3185

PM7_Global_Softness_ev 0.18802293879853343

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.329625

PM7_Electrophilicity_ev 2.2182294114882017

OPENEYE_Name (2~{S},3~{S},4~{S})-3,4-dihydroxypyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(C(CN1)O)O)O

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

InChI 1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1

AuxInfo 1/1/N:2,4,3,5,1,6,9,10,7,8/E:(9,10)/F:2,4,3,5,1,6,9,10,8,7/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s2s3;d1;s1;s4;s5;s2;s2;s3;s4;s5;s6;s8;s9;s10;/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;.1814,-1.7406,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;1.5656,3.1166,0;-.2234,-2.0341,0;2.8664,-.8424,0;

Duplicates ChEBI27041_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	HWNGLKPRXKKTPK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.79
logP	-1.9066
PSA	89.79
MR	34.8471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.82204
PM7_Total_Energy_ev	-2103.22223
PM7_Electronic_Energy_ev	-10004.58462
PM7_Dipole_Debye	1.33496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	161.02
PM7_COSMO_Volue_cubic_ang	163.48
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	10.637
PM7_Global_Hardness_ev	5.3185
PM7_Global_Softness_ev	0.18802293879853343
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.329625
PM7_Electrophilicity_ev	2.2182294114882017
OPENEYE_Name	(2~{S},3~{S},4~{S})-3,4-dihydroxypyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(C(CN1)O)O)O
Canonical_SMILES	O[C@H]1CN[C@@H]([C@@H]1O)C(=O)O
InChI	1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,9,10,7,8/E:(9,10)/F:2,4,3,5,1,6,9,10,8,7/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s2s3;d1;s1;s4;s5;s2;s2;s3;s4;s5;s6;s8;s9;s10;/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;.1814,-1.7406,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;1.5656,3.1166,0;-.2234,-2.0341,0;2.8664,-.8424,0;
Duplicates	ChEBI27041_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p0.sdf