CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04171_p0 (4475)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey GCHPUFAZSONQIV-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 2

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 -2.62

logP 0.8987

PSA 63.32

MR 30.6662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.83272

PM7_Total_Energy_ev -1540.11253

PM7_Electronic_Energy_ev -7138.098

PM7_Dipole_Debye 3.04047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 154.31

PM7_COSMO_Volue_cubic_ang 155.16

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 10.645

PM7_Global_Hardness_ev 5.3225

PM7_Global_Softness_ev 0.18788163457022075

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.330625

PM7_Electrophilicity_ev 1.9942748943165804

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

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

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

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

InChI_3D 1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:2,3,4,1,5,6,8,7/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;s2;s1s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s6;s6;s8;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates DB04171_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	GCHPUFAZSONQIV-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	2
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	-2.62
logP	0.8987
PSA	63.32
MR	30.6662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.83272
PM7_Total_Energy_ev	-1540.11253
PM7_Electronic_Energy_ev	-7138.098
PM7_Dipole_Debye	3.04047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	154.31
PM7_COSMO_Volue_cubic_ang	155.16
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	10.645
PM7_Global_Hardness_ev	5.3225
PM7_Global_Softness_ev	0.18788163457022075
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.330625
PM7_Electrophilicity_ev	1.9942748943165804
OPENEYE_Name	(2~{R})-2-amino-2-methyl-butanoic acid
SMILES	C(=O)(C(C)(CC)N)O
Canonical_SMILES	C[C@](C(=O)O)(CC)N
InChI	1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:2,3,4,1,5,6,8,7/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;s2;s1s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s6;s6;s8;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	DB04171_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p0.sdf