CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02821_p0 (3092)

Formula C₄H₁₀N₂O₃

MW 134.13

InChIKey FQPGMQABJNQLLF-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.45

logP 0.0793

PSA 98.57

MR 29.6136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.20021

PM7_Total_Energy_ev -1883.70169

PM7_Electronic_Energy_ev -8418.72007

PM7_Dipole_Debye 3.57603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev 0.496

PM7_COSMO_Area_square_ang 167.07

PM7_COSMO_Volue_cubic_ang 161.68

PM7_Electron_Affinity_ev -0.496

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 2.194804634054915

OPENEYE_Name (2~{S})-2-amino-4-aminooxy-butanoic acid

SMILES C(=O)(C(CCON)N)O

Canonical_SMILES N[C@H](C(=O)O)CCON

InChI 1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(7,8)/F:2,3,4,1,5,6,8,7,9/rA:19cCCCCNNOOOHHHHHHHHHH/rB:;s2;s1s2;s4;;d1;s1;s3s6;s2;s2;s3;s3;s4;s5;s5;s6;s6;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;2.0981,-3.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;1.6651,-3.616,0;2.5311,-3.616,0;-.25,1.299,0;

Duplicates DB02821_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.sdf

Formula	C₄H₁₀N₂O₃
MW	134.13
InChIKey	FQPGMQABJNQLLF-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.45
logP	0.0793
PSA	98.57
MR	29.6136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.20021
PM7_Total_Energy_ev	-1883.70169
PM7_Electronic_Energy_ev	-8418.72007
PM7_Dipole_Debye	3.57603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	0.496
PM7_COSMO_Area_square_ang	167.07
PM7_COSMO_Volue_cubic_ang	161.68
PM7_Electron_Affinity_ev	-0.496
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	2.194804634054915
OPENEYE_Name	(2~{S})-2-amino-4-aminooxy-butanoic acid
SMILES	C(=O)(C(CCON)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCON
InChI	1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(7,8)/F:2,3,4,1,5,6,8,7,9/rA:19cCCCCNNOOOHHHHHHHHHH/rB:;s2;s1s2;s4;;d1;s1;s3s6;s2;s2;s3;s3;s4;s5;s5;s6;s6;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;2.0981,-3.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;1.6651,-3.616,0;2.5311,-3.616,0;-.25,1.299,0;
Duplicates	DB02821_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02821_p0.sdf