CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03091_p0 (3370)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey AEFLONBTGZFSGQ-XLKFYZMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP 0.0644

PSA 106.41

MR 33.5356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.18369

PM7_Total_Energy_ev -2008.5665

PM7_Electronic_Energy_ev -9281.72952

PM7_Dipole_Debye 3.06431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev 0.76

PM7_COSMO_Area_square_ang 176.81

PM7_COSMO_Volue_cubic_ang 173.58

PM7_Electron_Affinity_ev -0.76

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 11.17

PM7_Global_Hardness_ev 5.585

PM7_Global_Softness_ev 0.17905102954341987

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.39625

PM7_Electrophilicity_ev 2.0842099373321394

OPENEYE_Name (4~{S})-4,5-diamino-5-oxo-pentanoic acid

SMILES C(=O)(C(CCC(=O)O)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N)N

InChI 1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/f/h8H,7H2

InChI_3D 1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,7,6,9,10,8/E:(8,9)/F:4,3,5,2,1,7,6,10,9,8/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;s2;s3;s1s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.75,-4.7631,0;

Duplicates DB03091_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	AEFLONBTGZFSGQ-XLKFYZMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	0.0644
PSA	106.41
MR	33.5356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.18369
PM7_Total_Energy_ev	-2008.5665
PM7_Electronic_Energy_ev	-9281.72952
PM7_Dipole_Debye	3.06431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	0.76
PM7_COSMO_Area_square_ang	176.81
PM7_COSMO_Volue_cubic_ang	173.58
PM7_Electron_Affinity_ev	-0.76
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	11.17
PM7_Global_Hardness_ev	5.585
PM7_Global_Softness_ev	0.17905102954341987
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.39625
PM7_Electrophilicity_ev	2.0842099373321394
OPENEYE_Name	(4~{S})-4,5-diamino-5-oxo-pentanoic acid
SMILES	C(=O)(C(CCC(=O)O)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N)N
InChI	1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/f/h8H,7H2
InChI_3D	1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,7,6,9,10,8/E:(8,9)/F:4,3,5,2,1,7,6,10,9,8/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;s2;s3;s1s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.75,-4.7631,0;
Duplicates	DB03091_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p0.sdf