CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00513_p0 (545)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey SLXKOJJOQWFEFD-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 6

Unbranched_Chain 6

Chiral_Centers 0

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 -0.04

logP 1.2904

PSA 63.32

MR 35.4352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.21978

PM7_Total_Energy_ev -1690.11329

PM7_Electronic_Energy_ev -7769.01362

PM7_Dipole_Debye 3.28535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 185.37

PM7_COSMO_Volue_cubic_ang 176.35

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.405

PM7_Global_Hardness_ev 5.2025

PM7_Global_Softness_ev 0.19221528111484862

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.300625

PM7_Electrophilicity_ev 1.898469990389236

OPENEYE_Name 6-aminohexanoic acid

SMILES C(=O)(CCCCCN)O

Canonical_SMILES NCCCCCC(=O)O

InChI 1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

AuxInfo 1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:4,3,5,2,6,1,7,9,8/rA:22nCCCCCCNOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;-3.5,-5.1962,0;-.25,1.299,0;

Duplicates DB00513_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	SLXKOJJOQWFEFD-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	6
Unbranched_Chain	6
Chiral_Centers	0
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	-0.04
logP	1.2904
PSA	63.32
MR	35.4352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.21978
PM7_Total_Energy_ev	-1690.11329
PM7_Electronic_Energy_ev	-7769.01362
PM7_Dipole_Debye	3.28535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	185.37
PM7_COSMO_Volue_cubic_ang	176.35
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.405
PM7_Global_Hardness_ev	5.2025
PM7_Global_Softness_ev	0.19221528111484862
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.300625
PM7_Electrophilicity_ev	1.898469990389236
OPENEYE_Name	6-aminohexanoic acid
SMILES	C(=O)(CCCCCN)O
Canonical_SMILES	NCCCCCC(=O)O
InChI	1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
AuxInfo	1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:4,3,5,2,6,1,7,9,8/rA:22nCCCCCCNOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;-3.5,-5.1962,0;-.25,1.299,0;
Duplicates	DB00513_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p0.sdf