CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02298_p0 (2563)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey PEFGUPQPFCDBPY-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.56

logP 0.0936

PSA 81.59

MR 40.8617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.35202

PM7_Total_Energy_ev -2156.46841

PM7_Electronic_Energy_ev -11207.17378

PM7_Dipole_Debye 2.58049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 185.75

PM7_COSMO_Volue_cubic_ang 192.01

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 2.187893480345158

OPENEYE_Name (2~{R},3~{R},5~{R})-5-(hydroxyamino)-3-methyl-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(CC(N1)NO)C)O

Canonical_SMILES ON[C@@H]1C[C@H]([C@@H](N1)C(=O)O)C

InChI 1/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1

AuxInfo 1/1/N:6,2,4,5,3,1,7,8,9,10,11/E:(9,10)/F:6,2,4,5,3,1,7,8,10,9,11/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s8;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s10;s11;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-.8077,1.8171,0;2.8142,1.8162,0;1.3151,2.6838,0;-1.8077,1.8157,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;-.5583,2.2505,0;1.5656,3.1166,0;-2.0583,2.2483,0;

Duplicates DB02298_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	PEFGUPQPFCDBPY-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.56
logP	0.0936
PSA	81.59
MR	40.8617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.35202
PM7_Total_Energy_ev	-2156.46841
PM7_Electronic_Energy_ev	-11207.17378
PM7_Dipole_Debye	2.58049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	185.75
PM7_COSMO_Volue_cubic_ang	192.01
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	2.187893480345158
OPENEYE_Name	(2~{R},3~{R},5~{R})-5-(hydroxyamino)-3-methyl-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(CC(N1)NO)C)O
Canonical_SMILES	ON[C@@H]1C[C@H]([C@@H](N1)C(=O)O)C
InChI	1/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1
AuxInfo	1/1/N:6,2,4,5,3,1,7,8,9,10,11/E:(9,10)/F:6,2,4,5,3,1,7,8,10,9,11/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s8;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s10;s11;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-.8077,1.8171,0;2.8142,1.8162,0;1.3151,2.6838,0;-1.8077,1.8157,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;-.5583,2.2505,0;1.5656,3.1166,0;-2.0583,2.2483,0;
Duplicates	DB02298_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p0.sdf