CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02999_p0 (3284)

Formula C₅H₇N₃O₅

MW 189.13

InChIKey ASNFTDCKZKHJSW-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.05

logP -1.7582

PSA 131.32

MR 38.9439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.34587

PM7_Total_Energy_ev -2742.62369

PM7_Electronic_Energy_ev -13949.11763

PM7_Dipole_Debye 1.17804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.339

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 188.78

PM7_COSMO_Volue_cubic_ang 196.14

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 10.339

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.7475

PM7_Electronigativity_ev 5.7475

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 3.5972728138952412

OPENEYE_Name (2~{S})-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

SMILES c1(=O)[nH]c(=O)on1CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N

InChI 1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/f/h7,9H

InChI_3D 1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,3,1,2,8,6,7,11,13,9,10,12/E:(9,10)/F:4,5,3,1,2,8,6,7,13,11,9,10,12/rA:20cCCCCCNNNOOOOOHHHHHHH/rB:;;;s3s4;s1s2;s1s4;s5;d1;d2;d3;s2s7;s3;s4;s4;s5;s6;s8;s8;s13;/rC:;-1.308,.9518,0;2.5225,.6157,0;1.2633,1.2595,0;2.2148,1.5672,0;-1.0015,0,0;.3118,.9518,0;3.1663,1.8749,0;.5868,-.8097,0;-2.2592,1.2604,0;1.8523,-.1265,0;-.5007,1.5426,0;3.5003,.4064,0;1.4171,.7837,0;1.1094,1.7352,0;2.0609,2.0429,0;-1.2959,-.4041,0;3.2709,2.3638,0;3.5374,1.5398,0;3.6542,-.0693,0;

Duplicates DB02999_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.sdf

Formula	C₅H₇N₃O₅
MW	189.13
InChIKey	ASNFTDCKZKHJSW-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.05
logP	-1.7582
PSA	131.32
MR	38.9439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.34587
PM7_Total_Energy_ev	-2742.62369
PM7_Electronic_Energy_ev	-13949.11763
PM7_Dipole_Debye	1.17804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.339
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	188.78
PM7_COSMO_Volue_cubic_ang	196.14
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	10.339
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.7475
PM7_Electronigativity_ev	5.7475
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	3.5972728138952412
OPENEYE_Name	(2~{S})-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid
SMILES	c1(=O)[nH]c(=O)on1CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N
InChI	1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/f/h7,9H
InChI_3D	1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,3,1,2,8,6,7,11,13,9,10,12/E:(9,10)/F:4,5,3,1,2,8,6,7,13,11,9,10,12/rA:20cCCCCCNNNOOOOOHHHHHHH/rB:;;;s3s4;s1s2;s1s4;s5;d1;d2;d3;s2s7;s3;s4;s4;s5;s6;s8;s8;s13;/rC:;-1.308,.9518,0;2.5225,.6157,0;1.2633,1.2595,0;2.2148,1.5672,0;-1.0015,0,0;.3118,.9518,0;3.1663,1.8749,0;.5868,-.8097,0;-2.2592,1.2604,0;1.8523,-.1265,0;-.5007,1.5426,0;3.5003,.4064,0;1.4171,.7837,0;1.1094,1.7352,0;2.0609,2.0429,0;-1.2959,-.4041,0;3.2709,2.3638,0;3.5374,1.5398,0;3.6542,-.0693,0;
Duplicates	DB02999_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02999_p0.sdf