CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04193_p0 (4499)

Formula C₄H₉NO₃

MW 119.12

InChIKey UKAUYVFTDYCKQA-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.07

logP -0.519

PSA 83.55

MR 26.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.21466

PM7_Total_Energy_ev -1685.28589

PM7_Electronic_Energy_ev -7109.49656

PM7_Dipole_Debye 1.55875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 149.89

PM7_COSMO_Volue_cubic_ang 144.71

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 10.681

PM7_Global_Hardness_ev 5.3405

PM7_Global_Softness_ev 0.1872483849826795

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.335125

PM7_Electrophilicity_ev 2.2511293184158787

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

SMILES C(=O)(C(CCO)N)O

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

InChI 1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;

Duplicates DB04193_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	UKAUYVFTDYCKQA-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.07
logP	-0.519
PSA	83.55
MR	26.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.21466
PM7_Total_Energy_ev	-1685.28589
PM7_Electronic_Energy_ev	-7109.49656
PM7_Dipole_Debye	1.55875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	149.89
PM7_COSMO_Volue_cubic_ang	144.71
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	10.681
PM7_Global_Hardness_ev	5.3405
PM7_Global_Softness_ev	0.1872483849826795
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.335125
PM7_Electrophilicity_ev	2.2511293184158787
OPENEYE_Name	(2~{S})-2-amino-4-hydroxy-butanoic acid
SMILES	C(=O)(C(CCO)N)O
Canonical_SMILES	OCC[C@@H](C(=O)O)N
InChI	1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;
Duplicates	DB04193_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p0.sdf