CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08847_p0 (8484)

Formula C₅H₉NO₃

MW 131.13

InChIKey PMMYEEVYMWASQN-FZOZFQFYNA-N

Entry_Date 2023-09-01

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 -126.74408

PM7_Total_Energy_ev -1808.00894

PM7_Electronic_Energy_ev -8260.94267

PM7_Dipole_Debye 2.85564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 153.25

PM7_COSMO_Volue_cubic_ang 151.21

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.095

PM7_Global_Hardness_ev 5.0475

PM7_Global_Softness_ev 0.1981178801386825

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.261875

PM7_Electrophilicity_ev 2.1914722387320458

OPENEYE_Name (2~{S},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 DB08847_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	PMMYEEVYMWASQN-FZOZFQFYNA-N
Entry_Date	2023-09-01
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	-126.74408
PM7_Total_Energy_ev	-1808.00894
PM7_Electronic_Energy_ev	-8260.94267
PM7_Dipole_Debye	2.85564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	153.25
PM7_COSMO_Volue_cubic_ang	151.21
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.095
PM7_Global_Hardness_ev	5.0475
PM7_Global_Softness_ev	0.1981178801386825
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.261875
PM7_Electrophilicity_ev	2.1914722387320458
OPENEYE_Name	(2~{S},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	DB08847_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08847_p0.sdf