CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02821_p7 (3093)

Formula C₄H₁₀N₂O₃

MW 134.13

InChIKey FQPGMQABJNQLLF-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP -1.3378

PSA 100.19

MR 30.8713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.77982

PM7_Total_Energy_ev -1882.67308

PM7_Electronic_Energy_ev -8454.5448

PM7_Dipole_Debye 10.69816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 165.09

PM7_COSMO_Volue_cubic_ang 158.73

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.953

PM7_Global_Hardness_ev 4.9765

PM7_Global_Softness_ev 0.20094443886265448

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.244125

PM7_Electrophilicity_ev 2.042255827388727

OPENEYE_Name (2~{S})-4-aminooxy-2-azaniumyl-butanoate

SMILES C(=O)(C(CCON)[NH3+])[O-]

Canonical_SMILES NOCC[C@H]([NH3+])C(=O)O

InChI 1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:19cCCCCN+NOO-OHHHHHHHHHH/rB:;s2;s1s2;s4;;d1;s1;s3s6;s2;s2;s3;s3;s4;s5;s5;s6;s6;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-1.366,0;3.3971,-2.116,0;-1.799,-.116,0;

Duplicates DB02821_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.sdf

Formula	C₄H₁₀N₂O₃
MW	134.13
InChIKey	FQPGMQABJNQLLF-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	-1.3378
PSA	100.19
MR	30.8713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.77982
PM7_Total_Energy_ev	-1882.67308
PM7_Electronic_Energy_ev	-8454.5448
PM7_Dipole_Debye	10.69816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	165.09
PM7_COSMO_Volue_cubic_ang	158.73
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.953
PM7_Global_Hardness_ev	4.9765
PM7_Global_Softness_ev	0.20094443886265448
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.244125
PM7_Electrophilicity_ev	2.042255827388727
OPENEYE_Name	(2~{S})-4-aminooxy-2-azaniumyl-butanoate
SMILES	C(=O)(C(CCON)[NH3+])[O-]
Canonical_SMILES	NOCC[C@H]([NH3+])C(=O)O
InChI	1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:19cCCCCN+NOO-OHHHHHHHHHH/rB:;s2;s1s2;s4;;d1;s1;s3s6;s2;s2;s3;s3;s4;s5;s5;s6;s6;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-1.366,0;3.3971,-2.116,0;-1.799,-.116,0;
Duplicates	DB02821_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p7.sdf