CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03088 (3367)

Formula C₅H₇NO₃

MW 129.12

InChIKey ODHCTXKNWHHXJC-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -0.3216

PSA 66.4

MR 32.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.63585

PM7_Total_Energy_ev -1781.44773

PM7_Electronic_Energy_ev -7773.54816

PM7_Dipole_Debye 2.5391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 149.97

PM7_COSMO_Volue_cubic_ang 144.87

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 2.361859489051095

OPENEYE_Name (2~{S})-5-oxopyrrolidine-2-carboxylic acid

SMILES C1(=O)CCC(N1)C(=O)O

Canonical_SMILES O=C1CC[C@H](N1)C(=O)O

InChI 1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:16cCCCCCNOOOHHHHHHH/rB:;s1;s3;s2s4;s1s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;

Duplicates DB03088;DB16025_m2;DB16554_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.sdf

Formula	C₅H₇NO₃
MW	129.12
InChIKey	ODHCTXKNWHHXJC-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-0.3216
PSA	66.4
MR	32.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.63585
PM7_Total_Energy_ev	-1781.44773
PM7_Electronic_Energy_ev	-7773.54816
PM7_Dipole_Debye	2.5391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	149.97
PM7_COSMO_Volue_cubic_ang	144.87
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	2.361859489051095
OPENEYE_Name	(2~{S})-5-oxopyrrolidine-2-carboxylic acid
SMILES	C1(=O)CCC(N1)C(=O)O
Canonical_SMILES	O=C1CC[C@H](N1)C(=O)O
InChI	1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:16cCCCCCNOOOHHHHHHH/rB:;s1;s3;s2s4;s1s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;
Duplicates	DB03088;DB16025_m2;DB16554_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03088.sdf