CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03091_p7 (3371)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey AEFLONBTGZFSGQ-KHDUUPFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -1.3527

PSA 108.03

MR 34.7933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.41002

PM7_Total_Energy_ev -2007.58518

PM7_Electronic_Energy_ev -9559.23429

PM7_Dipole_Debye 9.84258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 171

PM7_COSMO_Volue_cubic_ang 170.82

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.4424389580973953

OPENEYE_Name (4~{S})-5-amino-4-azaniumyl-5-oxo-pentanoate

SMILES C(=O)(C(CCC(=O)[O-])[NH3+])N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N)[NH3+]

InChI 1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/f/h6H,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)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,7,6,9,10,8/E:(8,9)/F:m/E:m/rA:20cCCCCCNN+OOO-HHHHHHHHHH/rB:;s2;s3;s1s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.0981,-3.366,0;2.9641,-1.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03091_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	AEFLONBTGZFSGQ-KHDUUPFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-1.3527
PSA	108.03
MR	34.7933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.41002
PM7_Total_Energy_ev	-2007.58518
PM7_Electronic_Energy_ev	-9559.23429
PM7_Dipole_Debye	9.84258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	171
PM7_COSMO_Volue_cubic_ang	170.82
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.4424389580973953
OPENEYE_Name	(4~{S})-5-amino-4-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)(C(CCC(=O)[O-])[NH3+])N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N)[NH3+]
InChI	1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/f/h6H,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)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,7,6,9,10,8/E:(8,9)/F:m/E:m/rA:20cCCCCCNN+OOO-HHHHHHHHHH/rB:;s2;s3;s1s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.0981,-3.366,0;2.9641,-1.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03091_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03091_p7.sdf