CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00161_p0 (77)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey KZSNJWFQEVHDMF-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP 0.7546

PSA 63.32

MR 30.6282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.66204

PM7_Total_Energy_ev -1540.14831

PM7_Electronic_Energy_ev -7104.43532

PM7_Dipole_Debye 3.07238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 154.15

PM7_COSMO_Volue_cubic_ang 155.79

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 10.732

PM7_Global_Hardness_ev 5.366

PM7_Global_Softness_ev 0.18635855385762207

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.3415

PM7_Electrophilicity_ev 2.043467107715244

OPENEYE_Name (2~{S})-2-amino-3-methyl-butanoic acid

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

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

InChI 1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:2,3,5,4,1,6,8,7/E:(1,2)/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB00161_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	KZSNJWFQEVHDMF-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	0.7546
PSA	63.32
MR	30.6282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.66204
PM7_Total_Energy_ev	-1540.14831
PM7_Electronic_Energy_ev	-7104.43532
PM7_Dipole_Debye	3.07238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	154.15
PM7_COSMO_Volue_cubic_ang	155.79
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	10.732
PM7_Global_Hardness_ev	5.366
PM7_Global_Softness_ev	0.18635855385762207
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.3415
PM7_Electrophilicity_ev	2.043467107715244
OPENEYE_Name	(2~{S})-2-amino-3-methyl-butanoic acid
SMILES	C(=O)(C(C(C)C)N)O
Canonical_SMILES	N[C@H](C(=O)O)C(C)C
InChI	1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:2,3,5,4,1,6,8,7/E:(1,2)/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB00161_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p0.sdf