CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00167_p0 (83)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey AGPKZVBTJJNPAG-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 -2.26

logP 1.1447

PSA 63.32

MR 35.4352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.0179

PM7_Total_Energy_ev -1690.07157

PM7_Electronic_Energy_ev -8418.89595

PM7_Dipole_Debye 3.08851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev 0.675

PM7_COSMO_Area_square_ang 171.42

PM7_COSMO_Volue_cubic_ang 176.06

PM7_Electron_Affinity_ev -0.675

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 2.0452880450004667

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

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

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

InChI 1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2,-3.4641,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB00167_p0;DB01739_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	AGPKZVBTJJNPAG-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	-2.26
logP	1.1447
PSA	63.32
MR	35.4352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.0179
PM7_Total_Energy_ev	-1690.07157
PM7_Electronic_Energy_ev	-8418.89595
PM7_Dipole_Debye	3.08851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	0.675
PM7_COSMO_Area_square_ang	171.42
PM7_COSMO_Volue_cubic_ang	176.06
PM7_Electron_Affinity_ev	-0.675
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	2.0452880450004667
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-pentanoic acid
SMILES	C(=O)(C(C(C)CC)N)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)N)C
InChI	1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2,-3.4641,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB00167_p0;DB01739_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p0.sdf